Fractional Advective-Dispersive Equation as a Model of Solute Transport in Porous Media
Technology Transfer Automated Retrieval System (TEKTRAN)
Understanding and modeling transport of solutes in porous media is a critical issue in the environmental protection. The common model is the advective-dispersive equation (ADE) describing the superposition of the advective transport and the Brownian motion in water-filled pore space. Deviations from...
Analytical Advection-Dispersion Model for Transport and Plant Uptake of Solutes in the Root Zone
Technology Transfer Automated Retrieval System (TEKTRAN)
We develop an advective-dispersive solute transport equation that includes plant uptake of water and solute, and present an analytical solution. Assumptions underlying the transport model include linear solute sorption, first-order plant uptake, and a uniform soil water content. We examine the lat...
Technology Transfer Automated Retrieval System (TEKTRAN)
The classical model to describe solute transport in soil is based on the advective-dispersive equation where Fick’s law is used to explain dispersion. From the microscopic point of view this is equivalent to consider that the motion of the particles of solute may be simulated by the Brownian motion....
Backward fractional advection dispersion model for contaminant source prediction
NASA Astrophysics Data System (ADS)
Zhang, Yong; Meerschaert, Mark M.; Neupauer, Roseanna M.
2016-04-01
The forward Fractional Advection Dispersion Equation (FADE) provides a useful model for non-Fickian transport in heterogeneous porous media. The space FADE captures the long leading tail, skewness, and fast spreading typically seen in concentration profiles from field data. This paper develops the corresponding backward FADE model, to identify source location and release time. The backward method is developed from the theory of inverse problems, and then explained from a stochastic point of view. The resultant backward FADE differs significantly from the traditional backward Advection Dispersion Equation (ADE) because the fractional derivative is not self-adjoint and the probability density function for backward locations is highly skewed. Finally, the method is validated using tracer data from a well-known field experiment, where the peak of the backward FADE curve predicts source release time, while the median or a range of percentiles can be used to determine the most likely source location for the observed plume. The backward ADE cannot reliably identify the source in this application, since the forward ADE does not provide an adequate fit to the concentration data.
Technology Transfer Automated Retrieval System (TEKTRAN)
Mathematical models describing contaminant transport in heterogeneous porous media are often formulated as an advection-dispersion transport equation with distance-dependent transport coefficients. In this work, a general analytical solution is presented for the linear, one-dimensional advection-di...
Technology Transfer Automated Retrieval System (TEKTRAN)
Analytical solutions of the advection-dispersion equation and related models are indispensable for predicting or analyzing contaminant transport processes in streams and rivers, as well as in other surface water bodies. Many useful analytical solutions originated in disciplines other than surface-w...
An exact peak capturing and essentially oscillation-free (EPCOF) algorithm, consisting of advection-dispersion decoupling, backward method of characteristics, forward node tracking, and adaptive local grid refinement, is developed to solve transport equations. This algorithm repr...
Analytical solution for the advection-dispersion transport equation in layered media
Technology Transfer Automated Retrieval System (TEKTRAN)
The advection-dispersion transport equation with first-order decay was solved analytically for multi-layered media using the classic integral transform technique (CITT). The solution procedure used an associated non-self-adjoint advection-diffusion eigenvalue problem that had the same form and coef...
Technology Transfer Automated Retrieval System (TEKTRAN)
Analytical solutions of the advection-dispersion solute transport equation remain useful for a large number of applications in science and engineering. In this paper we extend the Duhamel theorem, originally established for diffusion type problems, to the case of advective-dispersive transport subj...
It is well known that the fate and transport of contaminants in the subsurface are controlled by complex processes including advection, dispersion-diffusion, and chemical reactions. However, the interplay between the physical transport processes and chemical reactions, and their...
Lewis, F.M.; Voss, C.I.; Rubin, Jacob
1986-01-01
A model was developed that can simulate the effect of certain chemical and sorption reactions simultaneously among solutes involved in advective-dispersive transport through porous media. The model is based on a methodology that utilizes physical-chemical relationships in the development of the basic solute mass-balance equations; however, the form of these equations allows their solution to be obtained by methods that do not depend on the chemical processes. The chemical environment is governed by the condition of local chemical equilibrium, and may be defined either by the linear sorption of a single species and two soluble complexation reactions which also involve that species, or binary ion exchange and one complexation reaction involving a common ion. Partial differential equations that describe solute mass balance entirely in the liquid phase are developed for each tenad (a chemical entity whose total mass is independent of the reaction process) in terms of their total dissolved concentration. These equations are solved numerically in two dimensions through the modification of an existing groundwater flow/transport computer code. (Author 's abstract)
Advection dispersion mass transport associated with a non-aqueous-phase liquid pool
NASA Astrophysics Data System (ADS)
Fyrillas, Marios M.
2000-06-01
The two-dimensional problem of advection dispersion associated with a non-aqueous-phase liquid (NAPL) pool is addressed using the boundary element method. The problem is appropriately posed with an inhomogeneous boundary condition taking into consideration the presence of the pool and the impermeable layer. We derive a Fredholm integral equation of the first kind for the concentration gradient along the pool location and compute the average mass transfer coefficient numerically using the boundary-element method. Numerical results are in agreement with asymptotic analytical solutions obtained for the cases of small and large Péclet number (Pex). The asymptotic solution for small Pex, which is obtained by applying a novel perturbation technique to the integral equation, is used to de-singularize the integral equation. Results predicted by this analysis are in good agreement with experimentally determined overall mass transfer coefficients.
A simple advection-dispersion model for the salt distribution in linearly tapered estuaries
NASA Astrophysics Data System (ADS)
Gay, Peter S.; O'Donnell, James
2007-07-01
We present a simple advection-dispersion model for the subtidal salt distribution in estuaries with linearly varying cross-sectional area and a nonzero net salt flux. A novel analytic solution allows investigation of the dependence of the curvature and gradient of the longitudinal salinity distribution on runoff, dispersion coefficient, and channel contraction or expansion. The model predicts that in estuarine segments that contract toward the fresher boundary, the salinity gradient is stronger than in a prismatic channel. When the dispersion coefficient is large compared to the salinity intrusion lengthscale, ? (the product of segment length and net volume flux divided by cross-sectional area at the ocean boundary), the curvature of the salt concentration may be negative, a characteristic not possible in uniform channel models. The main effect of up-estuary salt flux is to strengthen the salinity gradient. The model can be extended to multiple segments in order to simulate geometrically complicated estuaries. The model is employed to estimate an effective dispersion coefficient and to describe the salinity variation in the western 53 km of Long Island Sound where the cross section of the basin varies linearly. Using 8 years of monthly observations at seven stations we find that, since the curvature of the vertically averaged salinity is negative, the model and data are consistent only if the net volume flux and salt flux are toward the fresher boundary, the East River. Combining prior estimates of the magnitudes of the fluxes and their uncertainties with the model and salinity observations using a least squares approach, we estimate the dispersion coefficient for the Western Sound as 580 m2/s.
NASA Astrophysics Data System (ADS)
Klammler, Harald; Hatfield, Kirk; Mohamed, Mohamed M.; Perminova, Irina V.; Perlmutter, Mike
2014-07-01
The problem of permeable reactive barrier (PRB) capture and release behavior is investigated by means of an approximate analytical approach exploring the invariance of steady-state solutions of the advection-dispersion equation to conformal mapping. PRB configurations considered are doubly-symmetric funnel-and-gate as well as less frequent drain-and-gate systems. The effect of aquifer heterogeneity on contaminant plume spreading is hereby incorporated through an effective transverse macro-dispersion coefficient, which has to be known. Results are normalized and graphically represented in terms of a relative capture efficiency M of contaminant mass or groundwater passing a control plane (transect) at a sufficient distance up-stream of a PRB as to comply with underlying assumptions. Factors of safety FS are given as the ratios of required capture width under advective-dispersive and purely advective transport for achieving equal capture efficiency M. It is found that M also applies to the release behavior down-stream of a PRB, i.e., it describes the spreading and dilution of PRB treated groundwater possibly containing incompletely remediated contamination and/or remediation reaction products. Hypothetical examples are given to demonstrate results.
NASA Astrophysics Data System (ADS)
Tertre, E.; Hubert, F.; Bruzac, S.; Pacreau, M.; Ferrage, E.; Prêt, D.
2013-07-01
The present study aims at testing the validity of using an Na+/Ca2+ ion-exchange model, derived from batch data to interpret experimental Ca2+-for-Na+ exchange breakthrough curves obtained on vermiculite (a common swelling clay mineral in surface environments). The ion-exchange model was constructed considering the multi-site nature of the vermiculite surface as well as the exchange of all aqueous species (Mg2+ derived from the dissolution of the solid and H+). The proposed ion-exchange model was then coupled with a transport model, and the predicted breakthrough curves were compared with the experimental ones obtained using a well stirred flow-through reactor. For a given solute residence time in the reactor (typically 50 min), our thermodynamic model based on instantaneous equilibrium was found to accurately reproduce several of the experimental breakthrough curves, depending on the Na+ and Ca2+ concentrations of the influents pumped through the reactor. However the model failed to reproduce experimental breakthrough curves obtained at high flow rates and low chemical gradient between the exchanger phase and the solution. An alternative model based on a hybrid equilibrium/kinetic approach was thus used and allowed predicting experimental data. Based on these results, we show that a simple parameter can be used to differentiate between thermodynamic and kinetic control of the exchange reaction with water flow. The results of this study are relevant for natural systems where two aquatic environments having contrasted chemistries interact. Indeed, the question regarding the attainment of a full equilibrium in such a system during the contact time of the aqueous phase with the particle/colloid remains most often open. In this context, we show that when a river (a flow of fresh water) encounters marine colloids, a systematic full equilibrium can be assumed (i.e., the absence of kinetic effects) when the residence time of the solute in 1 m3 of the system is ⩾6200 h.
Embry, Irucka; Roland, Victor; Agbaje, Oluropo; Watson, Valetta; Martin, Marquan; Painter, Roger; Byl, Tom; Sharpe, Lonnie
2013-01-01
A new residence-time distribution (RTD) function has been developed and applied to quantitative dye studies as an alternative to the traditional advection-dispersion equation (AdDE). The new method is based on a jointly combined four-parameter gamma probability density function (PDF). The gamma residence-time distribution (RTD) function and its first and second moments are derived from the individual two-parameter gamma distributions of randomly distributed variables, tracer travel distance, and linear velocity, which are based on their relationship with time. The gamma RTD function was used on a steady-state, nonideal system modeled as a plug-flow reactor (PFR) in the laboratory to validate themore » effectiveness of the model. The normalized forms of the gamma RTD and the advection-dispersion equation RTD were compared with the normalized tracer RTD. The normalized gamma RTD had a lower mean-absolute deviation (MAD) (0.16) than the normalized form of the advection-dispersion equation (0.26) when compared to the normalized tracer RTD. The gamma RTD function is tied back to the actual physical site due to its randomly distributed variables. The results validate using the gamma RTD as a suitable alternative to the advection-dispersion equation for quantitative tracer studies of non-ideal flow systems.« less
Webb, S.W.
1996-05-01
Two models for gas-phase diffusion and advection in porous media, the Advective-Dispersive Model (ADM) and the Dusty-Gas Model (DGM), are reviewed. The ADM, which is more widely used, is based on a linear addition of advection calculated by Darcy`s Law and ordinary diffusion using Fick`s Law. Knudsen diffusion is often included through the use of a Klinkenberg factor for advection, while the effect of a porous medium on the diffusion process is through a porosity-tortuosity-gas saturation multiplier. Another, more comprehensive approach for gas-phase transport in porous media has been formulated by Evans and Mason, and is referred to as the Dusty- Gas Model (DGM). This model applies the kinetic theory of gases to the gaseous components and the porous media (or ``dust``) to develop an approach for combined transport due to ordinary and Knudsen diffusion and advection including porous medium effects. While these two models both consider advection and diffusion, the formulations are considerably different, especially for ordinary diffusion. The various components of flow (advection and diffusion) are compared for both models. Results from these two models are compared to isothermal experimental data for He-Ar gas diffusion in a low-permeability graphite. Air-water vapor comparisons have also been performed, although data are not available, for the low-permeability graphite system used for the helium-argon data. Radial and linear air-water heat pipes involving heat, advection, capillary transport, and diffusion under nonisothermal conditions have also been considered.
Wagner, Brian J.; Gorelick, Steven M.
1986-01-01
A simulation nonlinear multiple-regression methodology for estimating parameters that characterize the transport of contaminants is developed and demonstrated. Finite difference containment transport simulation is combined with a nonlinear weighted least squares multiple-regression procedure. The technique provides optimal parameter estimates and gives statistics for assessing the reliability of these estimates under certain general assumptions about the distributions of the random measurement errors. Monte Carlo analysis is used to estimate parameter reliability for a hypothetical homogeneous soil column for which concentration data contain large random measurement errors. The value of data collected spatially versus data collected temporally was investigated for estimation of velocity, dispersion coefficient, effective porosity, first-order decay rate, and zero-order production. The use of spatial data gave estimates that were 2-3 times more reliable than estimates based on temporal data for all parameters except velocity. (Estimated author abstract) Refs.
Parker, Jack C; Kim, Ungtae
2015-11-01
The mono-continuum advection-dispersion equation (mADE) is commonly regarded as unsuitable for application to media that exhibit rapid breakthrough and extended tailing associated with diffusion between high and low permeability regions. This paper demonstrates that the mADE can be successfully used to model such conditions if certain issues are addressed. First, since hydrodynamic dispersion, unlike molecular diffusion, cannot occur upstream of the contaminant source, models must be formulated to prevent "back-dispersion." Second, large variations in aquifer permeability will result in differences between volume-weighted average concentration (resident concentration) and flow-weighted average concentration (flux concentration). Water samples taken from wells may be regarded as flux concentrations, while soil samples may be analyzed to determine resident concentrations. While the mADE is usually derived in terms of resident concentration, it is known that a mADE of the same mathematical form may be written in terms of flux concentration. However, when solving the latter, the mathematical transformation of a flux boundary condition applied to the resident mADE becomes a concentration type boundary condition for the flux mADE. Initial conditions must also be consistent with the form of the mADE that is to be solved. Thus, careful attention must be given to the type of concentration data that is available, whether resident or flux concentrations are to be simulated, and to boundary and initial conditions. We present 3-D analytical solutions for resident and flux concentrations, discuss methods of solving numerical models to obtain resident and flux concentrations, and compare results for hypothetical problems. We also present an upscaling method for computing "effective" dispersivities and other mADE model parameters in terms of physically meaningful parameters in a diffusion-limited mobile-immobile model. Application of the latter to previously published studies of
Parker, Jack C; Kim, Ungtae
2015-11-01
The mono-continuum advection-dispersion equation (mADE) is commonly regarded as unsuitable for application to media that exhibit rapid breakthrough and extended tailing associated with diffusion between high and low permeability regions. This paper demonstrates that the mADE can be successfully used to model such conditions if certain issues are addressed. First, since hydrodynamic dispersion, unlike molecular diffusion, cannot occur upstream of the contaminant source, models must be formulated to prevent "back-dispersion." Second, large variations in aquifer permeability will result in differences between volume-weighted average concentration (resident concentration) and flow-weighted average concentration (flux concentration). Water samples taken from wells may be regarded as flux concentrations, while soil samples may be analyzed to determine resident concentrations. While the mADE is usually derived in terms of resident concentration, it is known that a mADE of the same mathematical form may be written in terms of flux concentration. However, when solving the latter, the mathematical transformation of a flux boundary condition applied to the resident mADE becomes a concentration type boundary condition for the flux mADE. Initial conditions must also be consistent with the form of the mADE that is to be solved. Thus, careful attention must be given to the type of concentration data that is available, whether resident or flux concentrations are to be simulated, and to boundary and initial conditions. We present 3-D analytical solutions for resident and flux concentrations, discuss methods of solving numerical models to obtain resident and flux concentrations, and compare results for hypothetical problems. We also present an upscaling method for computing "effective" dispersivities and other mADE model parameters in terms of physically meaningful parameters in a diffusion-limited mobile-immobile model. Application of the latter to previously published studies of
Guyonvarch, Estelle; Ramin, Elham; Kulahci, Murat; Plósz, Benedek Gy
2015-10-15
The present study aims at using statistically designed computational fluid dynamics (CFD) simulations as numerical experiments for the identification of one-dimensional (1-D) advection-dispersion models - computationally light tools, used e.g., as sub-models in systems analysis. The objective is to develop a new 1-D framework, referred to as interpreted CFD (iCFD) models, in which statistical meta-models are used to calculate the pseudo-dispersion coefficient (D) as a function of design and flow boundary conditions. The method - presented in a straightforward and transparent way - is illustrated using the example of a circular secondary settling tank (SST). First, the significant design and flow factors are screened out by applying the statistical method of two-level fractional factorial design of experiments. Second, based on the number of significant factors identified through the factor screening study and system understanding, 50 different sets of design and flow conditions are selected using Latin Hypercube Sampling (LHS). The boundary condition sets are imposed on a 2-D axi-symmetrical CFD simulation model of the SST. In the framework, to degenerate the 2-D model structure, CFD model outputs are approximated by the 1-D model through the calibration of three different model structures for D. Correlation equations for the D parameter then are identified as a function of the selected design and flow boundary conditions (meta-models), and their accuracy is evaluated against D values estimated in each numerical experiment. The evaluation and validation of the iCFD model structure is carried out using scenario simulation results obtained with parameters sampled from the corners of the LHS experimental region. For the studied SST, additional iCFD model development was carried out in terms of (i) assessing different density current sub-models; (ii) implementation of a combined flocculation, hindered, transient and compression settling velocity function; and (iii
Guyonvarch, Estelle; Ramin, Elham; Kulahci, Murat; Plósz, Benedek Gy
2015-10-15
The present study aims at using statistically designed computational fluid dynamics (CFD) simulations as numerical experiments for the identification of one-dimensional (1-D) advection-dispersion models - computationally light tools, used e.g., as sub-models in systems analysis. The objective is to develop a new 1-D framework, referred to as interpreted CFD (iCFD) models, in which statistical meta-models are used to calculate the pseudo-dispersion coefficient (D) as a function of design and flow boundary conditions. The method - presented in a straightforward and transparent way - is illustrated using the example of a circular secondary settling tank (SST). First, the significant design and flow factors are screened out by applying the statistical method of two-level fractional factorial design of experiments. Second, based on the number of significant factors identified through the factor screening study and system understanding, 50 different sets of design and flow conditions are selected using Latin Hypercube Sampling (LHS). The boundary condition sets are imposed on a 2-D axi-symmetrical CFD simulation model of the SST. In the framework, to degenerate the 2-D model structure, CFD model outputs are approximated by the 1-D model through the calibration of three different model structures for D. Correlation equations for the D parameter then are identified as a function of the selected design and flow boundary conditions (meta-models), and their accuracy is evaluated against D values estimated in each numerical experiment. The evaluation and validation of the iCFD model structure is carried out using scenario simulation results obtained with parameters sampled from the corners of the LHS experimental region. For the studied SST, additional iCFD model development was carried out in terms of (i) assessing different density current sub-models; (ii) implementation of a combined flocculation, hindered, transient and compression settling velocity function; and (iii
Monger, Gregg R.; Duncan, Candice Morrison; Brusseau, Mark L.
2015-01-01
A gas-phase tracer test (GTT) was conducted at a landfill in Tucson, AZ, to help elucidate the impact of landfill gas generation on the transport and fate of chlorinated aliphatic volatile organic contaminants (VOCs). Sulfur hexafluoride (SF6) was used as the non-reactive gas tracer. Gas samples were collected from a multiport monitoring well located 15.2 m from the injection well, and analyzed for SF6, CH4, CO2, and VOCs. The travel times determined for SF6 from the tracer test are approximately two to ten times smaller than estimated travel times that incorporate transport by only gas-phase diffusion. In addition, significant concentrations of CH4 and CO2 were measured, indicating production of landfill gas. Based on these results, it is hypothesized that the enhanced rates of transport observed for SF6 are caused by advective transport associated with landfill gas generation. The rates of transport varied vertically, which is attributed to multiple factors including spatial variability of water content, refuse mass, refuse permeability, and gas generation. PMID:26380532
Huang, Y.H.; Saiers, J.E.; Harvey, J.W.; Noe, G.B.; Mylon, S.
2008-01-01
The movement of particulate matter within wetland surface waters affects nutrient cycling, contaminant mobility, and the evolution of the wetland landscape. Despite the importance of particle transport in influencing wetland form and function, there are few data sets that illuminate, in a quantitative way, the transport behavior of particulate matter within surface waters containing emergent vegetation. We report observations from experiments on the transport of 1 ??m latex microspheres at a wetland field site located in Water Conservation Area 3A of the Florida Everglades. The experiments involved line source injections of particles inside two 4.8-m-long surface water flumes constructed within a transition zone between an Eleocharis slough and Cladium jamaicense ridge and within a Cladium jamaicense ridge. We compared the measurements of particle transport to calculations of two-dimensional advection-dispersion model that accounted for a linear increase in water velocities with elevation above the ground surface. The results of this analysis revealed that particle spreading by longitudinal and vertical dispersion was substantially greater in the ridge than within the transition zone and that particle capture by aquatic vegetation lowered surface water particle concentrations and, at least for the timescale of our experiments, could be represented as an irreversible, first-order kinetics process. We found generally good agreement between our field-based estimates of particle dispersion and water velocity and estimates determined from published theory, suggesting that the advective-dispersive transport of particulate matter within complex wetland environments can be approximated on the basis of measurable properties of the flow and aquatic vegetation. Copyright 2008 by the American Geophysical Union.
NASA Astrophysics Data System (ADS)
Benson, D. A.; Zhang, Y.
2006-12-01
Conservative solute transport through natural media is typically "anomalous" or non-Fickian. The anomalous transport may be characterized by faster than linear growth of the centered second moment, or non-Gaussian leading or trailing edges of a plume emanating from a point source. These characteristics develop because of non-local dependence on either past (time) or far upstream (space) concentrations. Non-local equations developed to describe anomalous dispersion usually focus on constant transport parameters and/or independence of the transport on space dimension. These simplifications have been useful for fitting simple transport processes, such as laboratory column tests or 1-D projections of field data. However, they may be insufficient for real field settings, where direction-dependent depositional processes and nonstationary heterogeneity can occur. We develop a generalized, multi-dimensional, spatiotemporal fractional advection- dispersion equation (fADE) with variable parameters to characterize regional-scale anomalous dispersion processes including trapping in immobile zones and/or super-Fickian rapid transport. A Lagrangian numerical model of the space-time fractional transport equation is developed in which solute particles can disperse in both space and time, depending on the medium heterogeneity properties, such as the connectivity and statistical distributions of high versus low-permeability deposits. In the generalized fADE, the range of the order of fractional time derivative is (0 2], representing a wide range of possible trapping behavior. The extension of the order to the range (1 2] is novel to transport theory. We apply the numerical model in 1-D and 2-D to the MADE site tritium plumes, and results indicate that this method can capture the main behaviors of realistic plumes, including local variations of spreading, direction-dependent scaling rates, and arbitrary rapid transport along preferential flow paths. Since the governing equation
Knopman, Debra S.; Voss, Clifford I.
1987-01-01
The spatial and temporal variability of sensitivities has a significant impact on parameter estimation and sampling design for studies of solute transport in porous media. Physical insight into the behavior of sensitivities is offered through an analysis of analytically derived sensitivities for the one-dimensional form of the advection-dispersion equation. When parameters are estimated in regression models of one-dimensional transport, the spatial and temporal variability in sensitivities influences variance and covariance of parameter estimates. Several principles account for the observed influence of sensitivities on parameter uncertainty. (1) Information about a physical parameter may be most accurately gained at points in space and time. (2) As the distance of observation points from the upstream boundary increases, maximum sensitivity to velocity during passage of the solute front increases. (3) The frequency of sampling must be 'in phase' with the S shape of the dispersion sensitivity curve to yield the most information on dispersion. (4) The sensitivity to the dispersion coefficient is usually at least an order of magnitude less than the sensitivity to velocity. (5) The assumed probability distribution of random error in observations of solute concentration determines the form of the sensitivities. (6) If variance in random error in observations is large, trends in sensitivities of observation points may be obscured by noise. (7) Designs that minimize the variance of one parameter may not necessarily minimize the variance of other parameters.
A KINETIC MODEL FOR CELL DENSITY DEPENDENT BACTERIAL TRANSPORT IN POROUS MEDIA
A kinetic transport model with the ability to account for variations in cell density of the aqueous and solid phases was developed for bacteria in porous media. Sorption kinetics in the advective-dispersive-sorptive equation was described by assuming that adsorption was proportio...
Modeling Multi-process Transport of Pathogens in Porous Media
NASA Astrophysics Data System (ADS)
Cheng, L.; Brusseau, M. L.
2004-12-01
The transport behavior of microorganisms in porous media is of interest with regard to the fate of pathogens associated with wastewater recharge, riverbank filtration, and land application of biosolids. This interest has fomented research on the transport of pathogens in the subsurface environment. The factors influencing pathogen transport within the subsurface environment include advection, dispersion, filtration, and inactivation. The filtration process, which mediates the magnitude and rate of pathogen retention, comprises several mechanisms such as attachment to porous-medium surfaces, straining, and sedimentation. We present a mathematical model wherein individual filtration mechanisms are explicitly incorporated along with advection, dispersion, and inactivation. The performance of the model is evaluated by applying it to several data sets obtained from miscible-displacement experiments conducted using various pathogens. Input parameters are obtained to the extent possible from independent means.
İbiş, Birol
2014-01-01
This paper aims to obtain the approximate solution of time-fractional advection-dispersion equation (FADE) involving Jumarie's modification of Riemann-Liouville derivative by the fractional variational iteration method (FVIM). FVIM provides an analytical approximate solution in the form of a convergent series. Some examples are given and the results indicate that the FVIM is of high accuracy, more efficient, and more convenient for solving time FADEs. PMID:24578662
Healy, R.W.; Russell, T.F.
1992-01-01
A finite-volume Eulerian-Lagrangian local adjoint method for solution of the advection-dispersion equation is developed and discussed. The method is mass conservative and can solve advection-dominated ground-water solute-transport problems accurately and efficiently. An integrated finite-difference approach is used in the method. A key component of the method is that the integral representing the mass-storage term is evaluated numerically at the current time level. Integration points, and the mass associated with these points, are then forward tracked up to the next time level. The number of integration points required to reach a specified level of accuracy is problem dependent and increases as the sharpness of the simulated solute front increases. Integration points are generally equally spaced within each grid cell. For problems involving variable coefficients it has been found to be advantageous to include additional integration points at strategic locations in each well. These locations are determined by backtracking. Forward tracking of boundary fluxes by the method alleviates problems that are encountered in the backtracking approaches of most characteristic methods. A test problem is used to illustrate that the new method offers substantial advantages over other numerical methods for a wide range of problems.
Cox, T.J.; Runkel, R.L.
2008-01-01
Past applications of one-dimensional advection, dispersion, and transient storage zone models have almost exclusively relied on a central differencing, Eulerian numerical approximation to the nonconservative form of the fundamental equation. However, there are scenarios where this approach generates unacceptable error. A new numerical scheme for this type of modeling is presented here that is based on tracking Lagrangian control volumes across a fixed (Eulerian) grid. Numerical tests are used to provide a direct comparison of the new scheme versus nonconservative Eulerian numerical methods, in terms of both accuracy and mass conservation. Key characteristics of systems for which the Lagrangian scheme performs better than the Eulerian scheme include: nonuniform flow fields, steep gradient plume fronts, and pulse and steady point source loadings in advection-dominated systems. A new analytical derivation is presented that provides insight into the loss of mass conservation in the nonconservative Eulerian scheme. This derivation shows that loss of mass conservation in the vicinity of spatial flow changes is directly proportional to the lateral inflow rate and the change in stream concentration due to the inflow. While the nonconservative Eulerian scheme has clearly worked well for past published applications, it is important for users to be aware of the scheme's limitations. ?? 2008 ASCE.
NASA Astrophysics Data System (ADS)
Bernabé, Y.; Wang, Y.; Qi, T.; Li, M.
2016-02-01
The main purpose of this work is to investigate the relationship between passive advection-dispersion and permeability in porous materials presumed to be statistically homogeneous at scales larger than the pore scale but smaller than the reservoir scale. We simulated fluid flow through pipe network realizations with different pipe radius distributions and different levels of connectivity. The flow simulations used periodic boundary conditions, allowing monitoring of the advective motion of solute particles in a large periodic array of identical network realizations. In order to simulate dispersion, we assumed that the solute particles obeyed Taylor dispersion in individual pipes. When a particle entered a pipe, a residence time consistent with local Taylor dispersion was randomly assigned to it. When exiting the pipe, the particle randomly proceeded into one of the pipes connected to the original one according to probabilities proportional to the outgoing volumetric flow in each pipe. For each simulation we tracked the motion of at least 6000 solute particles. The mean fluid velocity was 10-3 ms-1, and the distance traveled was on the order of 10 m. Macroscopic dispersion was quantified using the method of moments. Despite differences arising from using different types of lattices (simple cubic, body-centered cubic, and face-centered cubic), a number of general observations were made. Longitudinal dispersion was at least 1 order of magnitude greater than transverse dispersion, and both strongly increased with decreasing pore connectivity and/or pore size variability. In conditions of variable hydraulic radius and fixed pore connectivity and pore size variability, the simulated dispersivities increased as power laws of the hydraulic radius and, consequently, of permeability, in agreement with previously published experimental results. Based on these observations, we were able to resolve some of the complexity of the relationship between dispersivity and permeability.
Technology Transfer Automated Retrieval System (TEKTRAN)
Contaminant transport processes in streams, rivers, and other surface water bodies can be analyzed or predicted using the advection-dispersion equation and related transport models. In part 1 of this two-part series we presented a large number of one- and multi-dimensional analytical solutions of t...
Healy, R.W.; Russell, T.F.
1998-01-01
We extend the finite-volume Eulerian-Lagrangian localized adjoint method (FVELLAM) for solution of the advection-dispersion equation to two dimensions. The method can conserve mass globally and is not limited by restrictions on the size of the grid Peclet or Courant number. Therefore, it is well suited for solution of advection-dominated ground-water solute transport problems. In test problem comparisons with standard finite differences, FVELLAM is able to attain accurate solutions on much coarser space and time grids. On fine grids, the accuracy of the two methods is comparable. A critical aspect of FVELLAM (and all other ELLAMs) is evaluation of the mass storage integral from the preceding time level. In FVELLAM this may be accomplished with either a forward or backtracking approach. The forward tracking approach conserves mass globally and is the preferred approach. The backtracking approach is less computationally intensive, but not globally mass conservative. Boundary terms are systematically represented as integrals in space and time which are evaluated by a common integration scheme in conjunction with forward tracking through time. Unlike the one-dimensional case, local mass conservation cannot be guaranteed, so slight oscillations in concentration can develop, particularly in the vicinity of inflow or outflow boundaries. Published by Elsevier Science Ltd.
Dynamic typology of hydrothermal systems: competing effects of advection, dispersion and reactivity
NASA Astrophysics Data System (ADS)
Dolejs, David
2016-04-01
internal gradients and reactions in these systems are largely insensitive to the dynamics of the fluid flow. The time-intergrated fluid flux cannot be estimated from the petrological record and, in the limiting case, the net fluid flux can be zero (stagnant system in a porosity trap). This mechanism may be characteristic for Alpine-style vein assemblages and segregations in metamorphic terrains, where dissolution-reprecipitation is most likely assisted by transient gradients in stress field. Advection-dominated systems are characterized by a limited extent of chemical transport by dispersion with respect to interconnected size of the system. Progress of the alteration reactions in these systems is controlled independently by internal gradient(s) as the fluid moves through the mineralization site and magnitude of disequilibrium between the fluid and the host rock at the inflow. When the fluid flow rates remain low (e.g., dispersed metamorphic devolatilization), steady gradients along the fluid flow path exert the principal control, as commonly incorporated in the transport theory (Dolejš and Manning 2010, Ague 2014). When the fluid flow is rapid, the disequilibrium between the fluid and the host rock dictates the reaction efficiency, and the transport theory based on local equilibrium tends to significantly overestimate the net fluid flux. Advection-dominated systems with variable flow rates comprise a wide range of porosity- and fracture-controlled hydrothermal systems in intrusive and volcanic settings. With furter increase in the fluid flow rate, the advection-dominated systems evolved into reaction-constrained behavior. The mineral reaction progress is generally smaller, and the time-integrated fluid fluxes were likely much larger than petrologically estimated. These model examples illustrate that a functional description and classification of hydrothermal systems can address the causal relationships between length scales of solute (metal) sources and accumulations
NASA Astrophysics Data System (ADS)
Zaramella, M.; Marion, A.; Lewandowski, J.; Nützmann, G.
2016-07-01
Solute transport in rivers is controlled by surface flow hydrodynamics and by transient storage in dead zones, pockets of vegetation and hyporheic sediments where mass exchange and retention are governed by complex mechanisms. The physics of these processes are generally investigated by optimization of transient storage models (TSMs) to experimental data often yielding inconsistent and equifinal parameter sets. Uncertainty on parameters estimation is found to depend not only on the rates of exchange between the stream and storage zones, the stream-water velocity and the stream reach length according to the experimental Damkohler number (DaI), but also on the relative significance between transient storage and longitudinal dispersion on breakthrough curves (BTCs). An optimization strategy was developed and applied to an experimental dataset obtained from tracer tests in a small lowland river, analyzing BTCs generated through tracer injections under different conditions. The method supplies a tool to estimate model parameters from observed data through the analysis of the relative parameter significance. To analyze model performance a double compartment TSM was optimized by a regular fit procedure based on simple root mean square error minimization and by a fit based on a relative significance analysis of mechanism signatures. As a result consistent longitudinal dispersion and transient storage parameters were obtained when the signature targeted optimization was used.
Anwar, S.; Cortis, A.; Sukop, M.
2008-10-20
Lattice Boltzmann models simulate solute transport in porous media traversed by conduits. Resulting solute breakthrough curves are fitted with Continuous Time Random Walk models. Porous media are simulated by damping flow inertia and, when the damping is large enough, a Darcy's Law solution instead of the Navier-Stokes solution normally provided by the lattice Boltzmann model is obtained. Anisotropic dispersion is incorporated using a direction-dependent relaxation time. Our particular interest is to simulate transport processes outside the applicability of the standard Advection-Dispersion Equation (ADE) including eddy mixing in conduits. The ADE fails to adequately fit any of these breakthrough curves.
Runkel, Robert L.
2010-01-01
OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.
NASA Astrophysics Data System (ADS)
Barlebo, Heidi Christiansen; Hill, Mary C.; Rosbjerg, Dan
2004-04-01
Flowmeter-measured hydraulic conductivities from the heterogeneous MADE site have been used predictively in advection-dispersion models. Resulting simulated concentrations failed to reproduce even major plume characteristics and some have concluded that other mechanisms, such as dual porosity, are important. Here an alternative possibility is investigated: that the small-scale flowmeter measurements are too noisy and possibly too biased to use so directly in site-scale models and that the hydraulic head and transport data are more suitable for site-scale characterization. Using a calibrated finite element model of the site and a new framework to evaluate random and systematic model and measurement errors, the following conclusions are derived. (1) If variations in subsurface fluid velocities like those simulated in this work (0.1 and 2.0 m per day along parallel and reasonably close flow paths) exist, it is likely that classical advection-dispersion processes can explain the measured plume characteristics. (2) The flowmeter measurements are possibly systematically lower than site-scale values when the measurements are considered individually and using common averaging methods and display variability that obscures abrupt changes in hydraulic conductivities that are well supported by changes in hydraulic gradients and are important to the simulation of transport.
Barlebo, H.C.; Hill, M.C.; Rosbjerg, D.
2004-01-01
Flowmeter-measured hydraulic conductivities from the heterogeneous MADE site have been used predictively in advection-dispersion models. Resulting simulated concentrations failed to reproduce even major plume characteristics and some have concluded that other mechanisms, such as dual porosity, are important. Here an alternative possibility is investigated: that the small-scale flowmeter measurements are too noisy and possibly too biased to use so directly in site-scale models and that the hydraulic head and transport data are more suitable for site-scale characterization. Using a calibrated finite element model of the site and a new framework to evaluate random and systematic model and measurement errors, the following conclusions are derived. (1) If variations in subsurface fluid velocities like those simulated in this work (0.1 and 2.0 m per day along parallel and reasonably close flow paths) exist, it is likely that classical advection-dispersion processes can explain the measured plume characteristics. (2) The flowmeter measurements are possibly systematically lower than site-scale values when the measurements are considered individually and using common averaging methods and display variability that obscures abrupt changes in hydraulic conductivities that are well supported by changes in hydraulic gradients and are important to the simulation of transport.
Kelkar, Sharad; Ding, Mei; Chu, Shaoping; Robinson, Bruce A; Arnold, Bill; Meijer, Arend; Eddebbarh, Al-Aziz
2010-09-20
This paper presents a study of solute transport through ground water in the saturated zone and the resulting breakthrough curves (BTCs), using a field-scale numerical model that incorporates the processes of advection, dispersion, matrix diffusion in fractured volcanic formations, sorption, and colloid-facilitated transport. Such BTCs at compliance boundaries are often used as performance measures for a site. The example considered here is that of the saturated zone study prepared for the Yucca Mountain license application. The saturated zone at this site occurs partly in volcanic, fractured rock formations and partly in alluvial formations. This paper presents a description of the site and the ground water flow model, the development of the conceptual model of transport, model uncertainties, model validation, and the influence of uncertainty in input parameters on the downstream BTCs at the Yucca Mountain site.
Kelkar, Sharad; Ding, Mei; Chu, Shaoping; Robinson, Bruce A; Arnold, Bill; Meijer, Arend; Eddebbarh, Al-Aziz
2010-09-20
This paper presents a study of solute transport through ground water in the saturated zone and the resulting breakthrough curves (BTCs), using a field-scale numerical model that incorporates the processes of advection, dispersion, matrix diffusion in fractured volcanic formations, sorption, and colloid-facilitated transport. Such BTCs at compliance boundaries are often used as performance measures for a site. The example considered here is that of the saturated zone study prepared for the Yucca Mountain license application. The saturated zone at this site occurs partly in volcanic, fractured rock formations and partly in alluvial formations. This paper presents a description of the site and the ground water flow model, the development of the conceptual model of transport, model uncertainties, model validation, and the influence of uncertainty in input parameters on the downstream BTCs at the Yucca Mountain site. PMID:20633953
Analytically-derived sensitivities in one-dimensional models of solute transport in porous media
Knopman, D.S.
1987-01-01
Analytically-derived sensitivities are presented for parameters in one-dimensional models of solute transport in porous media. Sensitivities were derived by direct differentiation of closed form solutions for each of the odel, and by a time integral method for two of the models. Models are based on the advection-dispersion equation and include adsorption and first-order chemical decay. Boundary conditions considered are: a constant step input of solute, constant flux input of solute, and exponentially decaying input of solute at the upstream boundary. A zero flux is assumed at the downstream boundary. Initial conditions include a constant and spatially varying distribution of solute. One model simulates the mixing of solute in an observation well from individual layers in a multilayer aquifer system. Computer programs produce output files compatible with graphics software in which sensitivities are plotted as a function of either time or space. (USGS)
Fractal continuum model for tracer transport in a porous medium.
Herrera-Hernández, E C; Coronado, M; Hernández-Coronado, H
2013-12-01
A model based on the fractal continuum approach is proposed to describe tracer transport in fractal porous media. The original approach has been extended to treat tracer transport and to include systems with radial and uniform flow, which are cases of interest in geoscience. The models involve advection due to the fluid motion in the fractal continuum and dispersion whose mathematical expression is taken from percolation theory. The resulting advective-dispersive equations are numerically solved for continuous and for pulse tracer injection. The tracer profile and the tracer breakthrough curve are evaluated and analyzed in terms of the fractal parameters. It has been found in this work that anomalous transport frequently appears, and a condition on the fractal parameter values to predict when sub- or superdiffusion might be expected has been obtained. The fingerprints of fractality on the tracer breakthrough curve in the explored parameter window consist of an early tracer breakthrough and long tail curves for the spherical and uniform flow cases, and symmetric short tailed curves for the radial flow case.
Onishi, Y.; Serne, R.J.; Arnold, E.M.; Cowan, C.E.; Thompson, F.L.
1981-01-01
This report describes the results of a detailed literature review of radionuclide transport models applicable to rivers, estuaries, coastal waters, the Great Lakes, and impoundments. Some representatives sediment transport and water quality models were also reviewed to evaluate if they can be readily adapted to radionuclide transport modeling. The review showed that most available transport models were developed for dissolved radionuclide in rivers. These models include the mechanisms of advection, dispersion, and radionuclide decay. Since the models do not include sediment and radionuclide interactions, they are best suited for simulating short-term radionuclide migration where: (1) radionuclides have small distribution coefficients; (2) sediment concentrations in receiving water bodies are very low. Only 5 of the reviewed models include full sediment and radionuclide interactions: CHMSED developed by Fields; FETRA SERATRA, and TODAM developed by Onishi et al, and a model developed by Shull and Gloyna. The 5 models are applicable to cases where: (1) the distribution coefficient is large; (2) sediment concentrations are high; or (3) long-term migration and accumulation are under consideration. The report also discusses radionuclide absorption/desorption distribution ratios and addresses adsorption/desorption mechanisms and their controlling processes for 25 elements under surface water conditions. These elements are: Am, Sb, C, Ce, Cm, Co, Cr, Cs, Eu, I, Fe, Mn, Np, P, Pu, Pm, Ra, Ru, Sr, Tc, Th, {sup 3}H, U, Zn and Zr.
NASA Astrophysics Data System (ADS)
Morales-Casique, E.; Lezama-Campos, J. L.; Guadagnini, A.; Neuman, S. P.
2013-05-01
Modeling tracer transport in geologic porous media suffers from the corrupt characterization of the spatial distribution of hydrogeologic properties of the system and the incomplete knowledge of processes governing transport at multiple scales. Representations of transport dynamics based on a Fickian model of the kind considered in the advection-dispersion equation (ADE) fail to capture (a) the temporal variation associated with the rate of spreading of a tracer, and (b) the distribution of early and late arrival times which are often observed in field and/or laboratory scenarios and are considered as the signature of anomalous transport. Elsewhere we have presented exact stochastic moment equations to model tracer transport in randomly heterogeneous aquifers. We have also developed a closure scheme which enables one to provide numerical solutions of such moment equations at different orders of approximations. The resulting (ensemble) average and variance of concentration fields were found to display a good agreement against Monte Carlo - based simulation results for mildly heterogeneous (or well-conditioned strongly heterogeneous) media. Here we explore the ability of the moment equations approach to describe the distribution of early arrival times and late time tailing effects which can be observed in Monte-Carlo based breakthrough curves (BTCs) of the (ensemble) mean concentration. We show that BTCs of mean resident concentration calculated at a fixed space location through higher-order approximations of moment equations display long tailing features of the kind which is typically associated with anomalous transport behavior and are not represented by an ADE model with constant dispersive parameter, such as the zero-order approximation.
Solute transport in solution conduits exhibiting multi-peaked breakthrough curves
NASA Astrophysics Data System (ADS)
Field, Malcolm S.; Leij, Feike J.
2012-05-01
SummarySolute transport in karst aquifers is primarily constrained to solution conduits where transport is rapid, turbulent, and relatively unrestrictive. Breakthrough curves generated from tracer tests are typically positively-skewed and may exhibit multiple peaks. In order to understand the circumstances under which multi-peaked positively skewed breakthrough curves occur, physical experiments utilizing single- and multiple-flow channels were conducted. Experiments also included waterfalls, short-term solute detention in pools, and flow obstructions. Results demonstrated that breakthrough curve skewness nearly always occurs to some degree but is magnified as immobile-flow regions are encountered. Multi-peaked breakthrough curves occurred when flow in the main channel became partially occluded from blockage in the main channel that forced divergence of solute into auxiliary channels and when waterfalls and detention in pools occurred. Currently, multi-peaked breakthrough curves are fitted by a multi-dispersion model in which a series of curves generated by the advection-dispersion equation are fitted to each measured peak by superimposing the measured breakthrough curve to obtain a combined model fit with a consequent set of estimated velocities and dispersions. In this paper, a dual-advection dispersion equation with first-order mass transfer between conduits was derived. The dual-advection dispersion equation was then applied to the multi-peaked breakthrough curves obtained from the physical experiments in order to obtain some insight into the operative solute-transport processes through the acquisition of a consequent set of velocities, dispersions, and related parameters. Successful application of the dual-advection, dispersion equation to a tracer test that exhibited dual peaks for a karst aquifer known to consist of two connected but mostly separate conduits confirmed the appropriateness of using a multi-dispersion type model when conditions warrant.
Model prediction uncertainty of bromide and pesticides transport in laboratory column
NASA Astrophysics Data System (ADS)
Dusek, Jaromir; Dohnal, Michal; Snehota, Michal; Sobotkova, Martina; Ray, Chittaranjan; Vogel, Tomas
2016-04-01
Knowledge of transport parameters of reactive solutes such as pesticides is a prerequisite for reliable predictions of their fate and transport in soil porous systems. Water flow and transport of bromide tracer and five pesticides (atrazine, imazaquin, sulfometuron methyl, S-metolachlor, and imidacloprid) through an undisturbed soil column of tropical Oxisol were analyzed using a one-dimensional numerical model. Laboratory column leaching experiment with three flow interruptions was conducted. The applied numerical model is based on Richards' equation for solving water flow and the advection-dispersion equation for solving solute transport. A global optimization method was used to evaluate the model's sensitivity to transport parameters and the uncertainty of model predictions. Within the Monte Carlo modeling framework, multiple forward simulations searching through the parametric space, were executed to describe the observed breakthrough curves. All pesticides were found to be relatively mobile. Experimental data indicated significant non-conservative behavior of bromide tracer. All pesticides, with the exception of imidacloprid, were found less persistent. Three of the five pesticides (atrazine, sulfometuron methyl, and S-metolachlor) were better described by the linear kinetic sorption model, while the breakthrough curves of imazaquin and imidacloprid were more appropriately approximated using nonlinear instantaneous sorption. Sensitivity analysis suggested that the model is most sensitive to sorption distribution coefficient. The prediction limits contained most of the measured points of the experimental breakthrough curves, indicating adequate model concept and model structure for the description of transport processes in the soil column under study.
NASA Astrophysics Data System (ADS)
Oates, Peter M.; Castenson, Catherine; Harvey, Charles F.; Polz, Martin; Culligan, Patricia
2005-05-01
We demonstrate a method to study reactive microbial transport in saturated translucent porous media using the bacteria Pseudomonas fluorescens 5RL genetically engineered to carry a plasmid with bioluminescence genes inducible by salicylate. Induced bacteria were injected into a cryolite grain filled chamber saturated with a sterile non-growth-promoting (phosphorus limited) chemical mixture containing salicylate as an aromatic hydrocarbon analogue. The amount of light produced by the bacteria serves as an estimator of the relative efficiency of aerobic biodegradation since bioluminescence is dependent on both salicylate and oxygen but only consumes oxygen. Bioluminescence was captured with a digital camera and analyzed to study the evolving spatial pattern of the bulk oxygen consuming reactions. As fluid flow transported the bacteria through the chamber, bioluminescence was observed to initially increase until an oxygen depletion zone developed behind the advective front. Bacterial transport was modeled with the advection dispersion equation and oxygen concentration was modeled assuming bacterial consumption via Monod kinetics with consideration of additional effects of rate-limited mass transfer from residual gas bubbles. Consistent with previous measurements, bioluminescence was considered proportional to oxygen consumed. Using the observed bioluminescence, model parameters were fit that were consistent with literature values and produced results in good agreement with the experimental data. These findings demonstrate potential for using this method to investigate the complex spatial and temporal dynamics of reactive microbial transport in saturated porous media.
DCPT v1.0 - New particle tracker for modeling transport in dual-continuum - User's Manual
Pan, Lehua; Liu, Hui Hai; Cushey, Mark; Bodvarsson, Gudmundur
2001-04-01
DCPT (Dual-Continuum Particle Tracker) V1.0 is a new software for simulating solute transport in the subsurface. It is based on the random-walk method for modeling transport processes such as advection, dispersion/diffusion, linear sorption, radioactive decay, and fracture-matrix mass exchange (in fractured porous media). The user shall provide flow-field and other parameters in the form of input files. In Comparison to several analytical and numerical solutions for a number of test cases, DCPT shows excellent performance in both accuracy and efficiency. This report serves as a user's manual of DCPT V1.0. It includes theoretical basis, numerical methods, software structure, input/output description, and examples.
Scott, D.T.; Gooseff, M.N.; Bencala, K.E.; Runkel, R.L.
2003-01-01
The hydrologic processes of advection, dispersion, and transient storage are the primary physical mechanisms affecting solute transport in streams. The estimation of parameters for a conservative solute transport model is an essential step to characterize transient storage and other physical features that cannot be directly measured, and often is a preliminary step in the study of reactive solutes. Our study used inverse modeling to estimate parameters of the transient storage model OTIS (One dimensional Transport with Inflow and Storage). Observations from a tracer injection experiment performed on Uvas Creek, California, USA, are used to illustrate the application of automated solute transport model calibration to conservative and nonconservative stream solute transport. A computer code for universal inverse modeling (UCODE) is used for the calibrations. Results of this procedure are compared with a previous study that used a trial-and-error parameter estimation approach. The results demonstrated 1) importance of the proper estimation of discharge and lateral inflow within the stream system; 2) that although the fit of the observations is not much better when transient storage is invoked, a more randomly distributed set of residuals resulted (suggesting non-systematic error), indicating that transient storage is occurring; 3) that inclusion of transient storage for a reactive solute (Sr2+) provided a better fit to the observations, highlighting the importance of robust model parameterization; and 4) that applying an automated calibration inverse modeling estimation approach resulted in a comprehensive understanding of the model results and the limitation of input data.
Modeling in-situ transport of uranine and colloids in the fracture network in KURT.
Kim, Jung-Woo; Lee, Jae-Kwang; Baik, Min-Hoon; Jeong, Jongtae
2015-02-01
An in-situ dipole migration experiment was conducted using the conservative tracer uranine and latex colloids in KAERI (Korea Atomic Energy Research Institute) Underground Research Tunnel (KURT). The location and dimensions of the fractures between the two boreholes were estimated using the results of a borehole image processing system (BIPS) investigation, and the connectivity of the fractures was evaluated by a packer test. To investigate the flow and transport of uranine and colloids through an in-situ fracture network, a fracture network transport model was newly developed. The model consists of a series of one-dimensional advection-dispersion-matrix diffusion equations for each channel of the fracture network. Using the fracture network transport model, the most probable representation and the hydrologic parameters of the fracture network can be estimated by fitting the breakthrough of uranine. While the fracture network might not be unique, the representation chosen was adequate to describe the breakthrough of uranine and it represents a reasonable approach to modeling transport in the fracture network. An additional evaluation showed that the colloid transport in this study was influenced by filtration on the fracture surface rather than the enhancement of the colloid velocity. Overall, the model can explain successfully the in-situ experimental results of uranine and colloid transports through the fracture network.
Reactive solute transport in streams. 1. Development of an equilibrium- based model
Runkel, R.L.; Bencala, K.E.; Broshears, R.E.; Chapra, S.C.
1996-01-01
An equilibrium-based solute transport model is developed for the simulation of trace metal fate and transport in streams. The model is formed by coupling a solute transport model with a chemical equilibrium submodel based on MINTEQ. The solute transport model considers the physical processes of advection, dispersion, lateral inflow, and transient storage, while the equilibrium submodel considers the speciation and complexation of aqueous species, precipitation/dissolution and sorption. Within the model, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (water-borne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach.
Modeling in-situ transport of uranine and colloids in the fracture network in KURT.
Kim, Jung-Woo; Lee, Jae-Kwang; Baik, Min-Hoon; Jeong, Jongtae
2015-02-01
An in-situ dipole migration experiment was conducted using the conservative tracer uranine and latex colloids in KAERI (Korea Atomic Energy Research Institute) Underground Research Tunnel (KURT). The location and dimensions of the fractures between the two boreholes were estimated using the results of a borehole image processing system (BIPS) investigation, and the connectivity of the fractures was evaluated by a packer test. To investigate the flow and transport of uranine and colloids through an in-situ fracture network, a fracture network transport model was newly developed. The model consists of a series of one-dimensional advection-dispersion-matrix diffusion equations for each channel of the fracture network. Using the fracture network transport model, the most probable representation and the hydrologic parameters of the fracture network can be estimated by fitting the breakthrough of uranine. While the fracture network might not be unique, the representation chosen was adequate to describe the breakthrough of uranine and it represents a reasonable approach to modeling transport in the fracture network. An additional evaluation showed that the colloid transport in this study was influenced by filtration on the fracture surface rather than the enhancement of the colloid velocity. Overall, the model can explain successfully the in-situ experimental results of uranine and colloid transports through the fracture network. PMID:25543462
Modeling in-situ transport of uranine and colloids in the fracture network in KURT
NASA Astrophysics Data System (ADS)
Kim, Jung-Woo; Lee, Jae-Kwang; Baik, Min-Hoon; Jeong, Jongtae
2015-02-01
An in-situ dipole migration experiment was conducted using the conservative tracer uranine and latex colloids in KAERI (Korea Atomic Energy Research Institute) Underground Research Tunnel (KURT). The location and dimensions of the fractures between the two boreholes were estimated using the results of a borehole image processing system (BIPS) investigation, and the connectivity of the fractures was evaluated by a packer test. To investigate the flow and transport of uranine and colloids through an in-situ fracture network, a fracture network transport model was newly developed. The model consists of a series of one-dimensional advection-dispersion-matrix diffusion equations for each channel of the fracture network. Using the fracture network transport model, the most probable representation and the hydrologic parameters of the fracture network can be estimated by fitting the breakthrough of uranine. While the fracture network might not be unique, the representation chosen was adequate to describe the breakthrough of uranine and it represents a reasonable approach to modeling transport in the fracture network. An additional evaluation showed that the colloid transport in this study was influenced by filtration on the fracture surface rather than the enhancement of the colloid velocity. Overall, the model can explain successfully the in-situ experimental results of uranine and colloid transports through the fracture network.
NASA Astrophysics Data System (ADS)
Swanson, R. D.; Binley, A. M.; Keating, K.; France, S.; Osterman, G. K.; Day-Lewis, F. D.; Singha, K.
2013-12-01
The advection-dispersion equation fails to describe non-Fickian solute transport in saturated porous media, necessitating the use of other models. The dual-domain mass transfer (DDMT) model partitions the total porosity into mobile and less-mobile domains with solute exchange between the domains; consequently, the DDMT model can produce a better fit to breakthrough curves (BTCs) in systems defined by more- and less-mobile components. However, direct experimental estimation of DDMT model parameters such as rate of exchange and the mobile and less-mobile porosities remains elusive. Consequently, model parameters are often calculated purely as a model fitting exercise. There is a clear need for material characterization techniques that can offer some insight into the pore space geometrical arrangement, particularly if such techniques can be extended to the field scale. Here, we interpret static direct-current (DC) resistivity, complex resistivity (CR) and nuclear magnetic resonance (NMR) geophysical measurements in the characterization of mass transfer parameters. We use two different samples of the zeolite clinoptilolite, a material shown to demonstrate solute mass transfer due to a significant intragranular porosity, along with glass beads as a control. We explore the relation between geophysical and DDMT parameters in conjunction with supporting material characterization methods. Our results reveal how these geophysical measurements can offer some insight into the pore structures controlling the observed anomalous transport behavior.
Modelling transport of decay chains by particle displacement along random trajectories
NASA Astrophysics Data System (ADS)
Cvetkovic, V.; Painter, S.; Frampton, A.
2005-12-01
The streamtube/trajectory approach to modelling solute transport in the subsurface is widely used in applications, from numerical simulations (method of characteristics) to analytical models (Dagan). The trajectory approach has a solid foundation in chemical engineering and hydrodynamics. However, its main limitation is that the (semi)analytical solutions for incorporating retention processes, as proposed by Dagan and Cvetkovic among others, are applicable only to a single species partitioned into mobile and immobile phases. We propose a new methodology for simulating transport of multiple species (exemplified by decay chains) subject to random advection and retention in heterogeneous porous media. The method is based on displacing dynamically inert particles along random trajectories. We first demonstrate the accuracy of the method for a two-component chain with linear equilibrium sorption and hydrodynamic transport governed by the advection-dispersion equation, where an analytical solution is available. We then test the applicability of the method by considering a three- component decay chain in a two-dimensional fractured porous medium, where highly non-Gaussian advective transport has been simulated using a discrete fracture network model, and the retention processes are controlled by Fickian diffusion into the rock matrix. These tests in combination demonstrate that the proposed methodology is efficient and accurate, thus opening possibilities for studying transport of interacting species subject to more complex chemical reactions, where random advection and retention (Gaussian or non-Gaussian) can be fully incorporated into the modelling.
NASA Astrophysics Data System (ADS)
Mendes, B. S.; Draper, D.
2008-12-01
The issue of model uncertainty and model choice is central in any groundwater modeling effort [Neuman and Wierenga, 2003]; among the several approaches to the problem we favour using Bayesian statistics because it is a method that integrates in a natural way uncertainties (arising from any source) and experimental data. In this work, we experiment with several Bayesian approaches to model choice, focusing primarily on demonstrating the usefulness of the Reversible Jump Markov Chain Monte Carlo (RJMCMC) simulation method [Green, 1995]; this is an extension of the now- common MCMC methods. Standard MCMC techniques approximate posterior distributions for quantities of interest, often by creating a random walk in parameter space; RJMCMC allows the random walk to take place between parameter spaces with different dimensionalities. This fact allows us to explore state spaces that are associated with different deterministic models for experimental data. Our work is exploratory in nature; we restrict our study to comparing two simple transport models applied to a data set gathered to estimate the breakthrough curve for a tracer compound in groundwater. One model has a mean surface based on a simple advection dispersion differential equation; the second model's mean surface is also governed by a differential equation but in two dimensions. We focus on artificial data sets (in which truth is known) to see if model identification is done correctly, but we also address the issues of over and under-paramerization, and we compare RJMCMC's performance with other traditional methods for model selection and propagation of model uncertainty, including Bayesian model averaging, BIC and DIC.References Neuman and Wierenga (2003). A Comprehensive Strategy of Hydrogeologic Modeling and Uncertainty Analysis for Nuclear Facilities and Sites. NUREG/CR-6805, Division of Systems Analysis and Regulatory Effectiveness Office of Nuclear Regulatory Research, U. S. Nuclear Regulatory Commission
A stochastic model for colloid transport and deposition.
Bradford, S A; Toride, N
2007-01-01
Profiles of retained colloids in porous media have frequently been observed to be hyper-exponential or non-monotonic with transport depth under unfavorable attachment conditions, whereas filtration theory predicts an exponential profile. In this work we present a stochastic model for colloid transport and deposition that allows various hypotheses for such deviations to be tested. The model is based on the conventional advective dispersion equation that accounts for first-order kinetic deposition and release of colloids. One or two stochastic parameters can be considered in this model, including the deposition coefficient, the release coefficient, and the average pore water velocity. In the case of one stochastic parameter, the probability density function (PDF) is characterized using log-normal, bimodal log-normal, or a simple two species/region formulation. When two stochastic parameters are considered, then a joint log-normal PDF is employed. Simulation results indicated that variations in the deposition coefficient and the average pore water velocity can both produce hyper-exponential deposition profiles. Bimodal formulations for the PDF were also able to produce hyper-exponential profiles, but with much lower variances in the deposition coefficient. The shape of the deposition profile was found to be very sensitive to the correlation of deposition and release coefficients, and to the correlation of pore water velocity and deposition coefficient. Application of the developed stochastic model to a particular set of colloid transport and deposition data indicated that chemical heterogeneity of the colloid population could not fully explain the observed behavior. Alternative interpretations were therefore proposed based on variability of the pore size and the water velocity distributions.
Runkel, Robert L.
1998-01-01
OTIS is a mathematical simulation model used to characterize the fate and transport of water-borne solutes in streams and rivers. The governing equation underlying the model is the advection-dispersion equation with additional terms to account for transient storage, lateral inflow, first-order decay, and sorption. This equation and the associated equations describing transient storage and sorption are solved using a Crank-Nicolson finite-difference solution. OTIS may be used in conjunction with data from field-scale tracer experiments to quantify the hydrologic parameters affecting solute transport. This application typically involves a trial-and-error approach wherein parameter estimates are adjusted to obtain an acceptable match between simulated and observed tracer concentrations. Additional applications include analyses of nonconservative solutes that are subject to sorption processes or first-order decay. OTIS-P, a modified version of OTIS, couples the solution of the governing equation with a nonlinear regression package. OTIS-P determines an optimal set of parameter estimates that minimize the squared differences between the simulated and observed concentrations, thereby automating the parameter estimation process. This report details the development and application of OTIS and OTIS-P. Sections of the report describe model theory, input/output specifications, sample applications, and installation instructions.
Dual Transport Process for Targeted Delivery in Porous Media
NASA Astrophysics Data System (ADS)
Deng, W.; Fan, J.
2015-12-01
The targeted delivery in porous media is a promising technology to encapsulate the solute (i.e., the cargo) in colloid-like microcapsules (i.e., the carriers), transport the microcapsules in the targeted location in porous media, and then release the solute. While extensive literatures and applications about the drug delivery in human and animal bodies exist, the targeted delivery using similar delivery carriers in subsurface porous media is not well understood. The dual transport process study is an explorative study for the targeted delivery in porous media. While the colloid transport is dominated by the advection process and the solute transport is dominated by the advection-dispersion, the dual transport process is the process with the first step of carrier transport, which is dominated by advection, and then after the release of cargo, the transport of cargo is dominated by advection-dispersion. By applying the random walk particle tracking (RWPT) approach, we investigate how the carriers transport in porous media and how the cargo release mechanisms affect the cargo distribution for the targeted delivery in various patterns of porous media. The RWPT numerical model will be verified against the experimental results of dual transport process in packed-disk 2D micromodels. The understanding of the mechanism of dual transport process is crucial to achieve the potential applications of targeted delivery in improved oil and gas recovery, CO2 sequestration, environmental remediation, and soil biomediation.
Healy, R.W.; Russell, T.F.
1993-01-01
Test results demonstrate that the finite-volume Eulerian-Lagrangian localized adjoint method (FVELLAM) outperforms standard finite-difference methods for solute transport problems that are dominated by advection. FVELLAM systematically conserves mass globally with all types of boundary conditions. Integrated finite differences, instead of finite elements, are used to approximate the governing equation. This approach, in conjunction with a forward tracking scheme, greatly facilitates mass conservation. The mass storage integral is numerically evaluated at the current time level, and quadrature points are then tracked forward in time to the next level. Forward tracking permits straightforward treatment of inflow boundaries, thus avoiding the inherent problem in backtracking of characteristic lines intersecting inflow boundaries. FVELLAM extends previous results by obtaining mass conservation locally on Lagrangian space-time elements. -from Authors
NASA Astrophysics Data System (ADS)
Plazas, Lucero; Rosero, Edison; Solarte, Efraín; Sandoval, Jhon; Peña, Miguel
2009-08-01
Fluorescent tracer trials are performed to obtain useful information for hydrodynamic modeling. Particularly they have been used in constructed wetlands, aimed for residual water treatment, in order to find residence time distribution for particles entering the system and, in general, to know the flux pattern. Nevertheless, it has been reported that some tracers, as Rhodamine WT, exhibit adsorption phenomena over the substrate. This situation has to be considered in the analysis of residence time distribution curves, taking into account advection-dispersion processes which are given by the diffusion modified equation. Laser Induced Fluorescence (LIF) with a Nd:YAG laser (532 nm; 35mW), was used to determine Rhodamine WT accumulated concentration. Through adsorption coefficients obtained experimentally, an advection - dispersion model for solute transport in a subsurface flow constructed wetland was evaluated. Including this phenomenon allows to optimize the model, and another important condition is added in the behavior prediction of these complex ecosystems.
NASA Astrophysics Data System (ADS)
Ngueleu, Stéphane K.; Grathwohl, Peter; Cirpka, Olaf A.
2013-06-01
Colloidal particles can act as carriers for adsorbing pollutants, such as hydrophobic organic pollutants, and enhance their mobility in the subsurface. In this study, we investigate the influence of colloidal particles on the transport of pesticides through saturated porous media by column experiments. We also investigate the effect of particle size on this transport. The model pesticide is lindane (gamma-hexachlorocyclohexane), a representative hydrophobic insecticide which has been banned in 2009 but is still used in many developing countries. The breakthrough curves are analyzed with the help of numerical modeling, in which we examine the minimum model complexity needed to simulate such transport. The transport of lindane without particles can be described by advective-dispersive transport coupled to linear three-site sorption, one site being in local equilibrium and the others undergoing first-order kinetic sorption. In the presence of mobile particles, the total concentration of mobile lindane is increased, that is, lindane is transported not only in aqueous solution but also sorbed onto the smallest, mobile particles. The models developed to simulate separate and associated transport of lindane and the particles reproduced the measurements very well and showed that the adsorption/desorption of lindane to the particles could be expressed by a common first-order rate law, regardless whether the particles are mobile, attached, or strained.
Parashar, R.; Cushman, J.H.
2008-06-20
Microbial motility is often characterized by 'run and tumble' behavior which consists of bacteria making sequences of runs followed by tumbles (random changes in direction). As a superset of Brownian motion, Levy motion seems to describe such a motility pattern. The Eulerian (Fokker-Planck) equation describing these motions is similar to the classical advection-diffusion equation except that the order of highest derivative is fractional, {alpha} element of (0, 2]. The Lagrangian equation, driven by a Levy measure with drift, is stochastic and employed to numerically explore the dynamics of microbes in a flow cell with sticky boundaries. The Eulerian equation is used to non-dimensionalize parameters. The amount of sorbed time on the boundaries is modeled as a random variable that can vary over a wide range of values. Salient features of first passage time are studied with respect to scaled parameters.
Numerical model for the uptake of groundwater contaminants by phreatophytes
Widdowson, M.A.; El-Sayed, A.; Landmeyer, J.E.
2008-01-01
Conventional solute transport models do not adequately account for the effects of phreatophytic plant systems on contaminant concentrations in shallow groundwater systems. A numerical model was developed and tested to simulate threedimensional reactive solute transport in a heterogeneous porous medium. Advective-dispersive transport is coupled to biodegradation, sorption, and plantbased attenuation processes including plant uptake and sorption by plant roots. The latter effects are a function of the physical-chemical properties of the individual solutes and plant species. Models for plant uptake were tested and evaluated using the experimental data collected at a field site comprised of hybrid poplar trees. A non-linear equilibrium isotherm model best represented site conditions.
NASA Astrophysics Data System (ADS)
Sanz Prat, A.; Lu, C.; Cirpka, O. A.
2014-12-01
Travel-time based models are presented as an alternative to traditional spatially explicit models to solve nonlinear reactive-transport problems. The main advantage of the travel-time approach is that it does not require multi-dimensional characterization of physical and chemical parameters, and transport is one-dimensional. Spatial dimensions are replaced by groundwater travel time, defined as the time required by a water particle to reach an observation point or the outflow boundary, respectively. The fundamental hypothesis is that locations of the same groundwater age exhibit the same reactive-species concentrations. This is true in strictly advective-reactive transport in steady-state flows if the coefficients of reactions are uniform and the concentration is uniform over the inflow boundary. We hypothesize that the assumption still holds when adding some dispersion in coupled flow and transport dynamics. We compare a two-dimensional, spatially explicit, bioreactive, advective-dispersive transport model, considered as "virtual truth", with three 1-D travel-time based models which differ by the conceptualization of longitudinal dispersion: (i) neglecting dispersive mixing altogether, (ii) introducing a local-scale longitudinal dispersivity constant in time and space, and (iii) using an effective longitudinal dispersivity that increases linearly with distance. We consider biodegradation of organic matter catalyzed by non-competitive inhibitive microbial populations. The simulated inflow contains oxygen, nitrate, and DOC. The domain contains growing aerobic and denitrifying bacteria, the latter being inhibited by oxygen. This system is computed in 1-D, and in 2-D heterogeneous domains. We conclude that the conceptualization of nonlinear bioreactive transport in complex multi-dimensional domains by quasi 1-D travel-time models is valid for steady-state flow if the reactants are introduced over a wide cross-section, flow is at quasi-steady state, and dispersive
NASA Astrophysics Data System (ADS)
Porel, Gilles; Delay, Frédérick; Banton, Olivier
1998-11-01
MAGES is a software developed at INRS-Eau (Canada) for forecasting pollution hazards in groundwater. The transport model uses stationary truncated temporal moment equations instead of the classical time dependent advection-dispersion equation. The aim of this work is to propose a numerical validation of the method by comparison with both analytical solutions in homogeneous medium and a sophisticated lagrangian model of transport in heterogeneous medium. It is shown that the temporal moment equations perform well, while saving on computation. This gives MAGES some abilities in water management problems which compensate for the poor knowledge of the transport parameters through numerous stochastic simulations.
Long, Stephanie A; Tachiev, Georgio I; Fennema, Robert; Cook, Amy M; Sukop, Michael C; Miralles-Wilhelm, Fernando
2015-07-01
Ecosystems of Florida Everglades are highly sensitive to phosphorus loading. Future restoration efforts, which focus on restoring Everglades water flows, may pose a threat to the health of these ecosystems. To determine the fate and transport of total phosphorus and evaluate proposed Everglades restoration, a water quality model has been developed using the hydrodynamic results from the M3ENP (Mike Marsh Model of Everglades National Park)--a physically-based hydrological numerical model which uses MIKE SHE/MIKE 11 software. Using advection-dispersion with reactive transport for the model, parameters were optimized and phosphorus loading in the overland water column was modeled with good accuracy (60%). The calibrated M3ENP-AD model was then modified to include future bridge construction and canal water level changes, which have shown to increase flows into ENP. These bridge additions increased total dissolved phosphorus (TP) load downstream in Shark Slough and decreased TP load in downstream Taylor Slough. However, there was a general decrease in TP concentration and TP mass per area over the entire model domain. The M3ENP-AD model has determined the mechanisms for TP transport and quantified the impacts of ENP restoration efforts on the spatial-temporal distribution of phosphorus transport. This tool can be used to guide future Everglades restoration decisions.
NASA Astrophysics Data System (ADS)
Rahman, M. Mokhlesur; Liedl, Rudolf; Grathwohl, Peter
2004-01-01
Preferential solute transport coupled with diffusion into the surrounding matrix region has been examined in a silty loam soil by conducting macropore column experiments for various hydrophobic organic compounds (phenanthrene, 1, 2-DCB, TCE, carbofuran) representing the polycyclic aromatic hydrocarbons, chlorobenzenes, chlorinated solvents, and pesticides. A new and ready-to-use analytical solution was developed for this setting to model the breakthrough curves. The model accounts for advection in the macropore region, diffusion into the matrix region, and linear sorption in both regions. In this setting, hydrodynamic dispersion is negligible as proved by a comparison of an advection-dispersion model of finite pulse input. Conservative tracer experiments were predicted very well with independently determined transport parameters except for the tortuosity factor, which was used as a fitting parameter for the pore diffusion coefficient in the matrix. In case of sorbing solutes the sorption coefficient (Kd) was used as additional fitting parameter. The fitted Kd was 65% smaller for less sorbing compounds, e.g., carbofuran, and 80% less for strongly sorbing compounds, e.g., phenanthrene compared to the independently determined Kd from batch experiments. This indicates that sorption equilibrium was not obtained completely during the matrix diffusion at the timescale of the macropore flow experiment.
NIGHTHAWK simulates the fate and transport of biogeochemically reactive contaminants in the saturated subsurface. Version 1.2 supports batch and one- dimensional advective-dispersive-reactive transport involving a number of biogeochemical processes, including: microbially-mediate...
Geoelectrical evidence of bicontinuum transport in groundwater
Singha, K.; Day-Lewis, F. D.; Lane, J.W.
2007-01-01
Bicontinuum models and rate-limited mass transfer (RLMT) explain complex transport behavior (e.g., long tailing and rebound) in heterogeneous geologic media, but experimental verification is problematic because geochemical samples represent the mobile component of the pore space. Here, we present geophysical evidence of RLMT at the field scale during an aquifer-storage and recovery experiment in a fractured limestone aquifer in Charleston, South Carolina. We observe a hysteretic relation between measurements of porefluid conductivity and bulk electrical conductivity; this hysteresis contradicts advective-dispersive transport and the standard petrophysical model relating pore-fluid and bulk conductivity, but can be explained by considering bicontinuum transport models that include first-order RLMT. Using a simple numerical model, we demonstrate that geoelectrical measurements are sensitive to bicontinuum transport and RLMT parameters, which are otherwise difficult to infer from direct, hydrologic measurements. Copyright 2007 by the American Geophysical Union.
Modeling variably saturated subsurface solute transport with MODFLOW-UZF and MT3DMS
Morway, Eric D.; Niswonger, Richard G.; Langevin, Christian D.; Bailey, Ryan T.; Healy, Richard W.
2013-01-01
The MT3DMS groundwater solute transport model was modified to simulate solute transport in the unsaturated zone by incorporating the unsaturated-zone flow (UZF1) package developed for MODFLOW. The modified MT3DMS code uses a volume-averaged approach in which Lagrangian-based UZF1 fluid fluxes and storage changes are mapped onto a fixed grid. Referred to as UZF-MT3DMS, the linked model was tested against published benchmarks solved analytically as well as against other published codes, most frequently the U.S. Geological Survey's Variably-Saturated Two-Dimensional Flow and Transport Model. Results from a suite of test cases demonstrate that the modified code accurately simulates solute advection, dispersion, and reaction in the unsaturated zone. Two- and three-dimensional simulations also were investigated to ensure unsaturated-saturated zone interaction was simulated correctly. Because the UZF1 solution is analytical, large-scale flow and transport investigations can be performed free from the computational and data burdens required by numerical solutions to Richards' equation. Results demonstrate that significant simulation runtime savings can be achieved with UZF-MT3DMS, an important development when hundreds or thousands of model runs are required during parameter estimation and uncertainty analysis. Three-dimensional variably saturated flow and transport simulations revealed UZF-MT3DMS to have runtimes that are less than one tenth of the time required by models that rely on Richards' equation. Given its accuracy and efficiency, and the wide-spread use of both MODFLOW and MT3DMS, the added capability of unsaturated-zone transport in this familiar modeling framework stands to benefit a broad user-ship.
Description of sorbing tracers transport in fractured media using the lattice model approach.
Jiménez-Hornero, Francisco J; Giráldez, Juan V; Laguna, Ana
2005-12-01
The transport of contaminants in fractured media is a complex phenomenon with a great environmental impact. It has been described with several models, most of them based on complex partial differential equations, that are difficult to apply when equilibrium and nonequilibrium dynamics are considered in complex boundaries. With the aim of overcoming this limitation, a combination of two lattice Bathnagar, Gross and Krook (BGK) models, derived from the lattice Boltzmann model, is proposed in this paper. The fractured medium is assumed to be a single fissure in a porous rock matrix. The proposed approach permits us to deal with two processes with different length scales: advection-dispersion in the fissure and diffusion within the rock matrix. In addition to the mentioned phenomena, sorption reactions are also considered. The combined model has been tested using the experimental breakthrough curves obtained by Garnier et al. (Garnier, J.M., Crampon, N., Préaux, C., Porel, G., Vreulx, M., 1985. Traçage par 13C, 2H, I- et uranine dans la nappe de la craie sénonienne en écoulement radial convergent (Béthune, France). J. Hidrol. 78, 379-392.) giving acceptable results. A study on the influence of the lattice BGK models parameters controlling sorption and matrix diffusion on the breakthrough curves shape is included. PMID:16183166
Javadi, A A; Al-Najjar, M M
2007-05-17
The movement of chemicals through soils to the groundwater is a major cause of degradation of water resources. In many cases, serious human and stock health implications are associated with this form of pollution. Recent studies have shown that the current models and methods are not able to adequately describe the leaching of nutrients through soils, often underestimating the risk of groundwater contamination by surface-applied chemicals, and overestimating the concentration of resident solutes. Furthermore, the effect of chemical reactions on the fate and transport of contaminants is not included in many of the existing numerical models for contaminant transport. In this paper a numerical model is presented for simulation of the flow of water and air and contaminant transport through unsaturated soils with the main focus being on the effects of chemical reactions. The governing equations of miscible contaminant transport including advection, dispersion-diffusion and adsorption effects together with the effect of chemical reactions are presented. The mathematical framework and the numerical implementation of the model are described in detail. The model is validated by application to a number of test cases from the literature and is then applied to the simulation of a physical model test involving transport of contaminants in a block of soil with particular reference to the effects of chemical reactions. Comparison of the results of the numerical model with the experimental results shows that the model is capable of predicting the effects of chemical reactions with very high accuracy. The importance of consideration of the effects of chemical reactions is highlighted.
Acid/base front propagation in saturated porous media: 2D laboratory experiments and modeling
NASA Astrophysics Data System (ADS)
Loyaux-Lawniczak, Stéphanie; Lehmann, François; Ackerer, Philippe
2012-09-01
We perform laboratory scale reactive transport experiments involving acid-basic reactions between nitric acid and sodium hydroxide. A two-dimensional experimental setup is designed to provide continuous on-line measurements of physico-chemical parameters such as pH, redox potential (Eh) and electrical conductivity (EC) inside the system under saturated flow through conditions. The electrodes provide reliable values of pH and EC, while sharp fronts associated with redox potential dynamics could not be captured. Care should be taken to properly incorporate within a numerical model the mixing processes occurring inside the electrodes. The available observations are modeled through a numerical code based on the advection-dispersion equation. In this framework, EC is considered as a variable behaving as a conservative tracer and pH and Eh require solving the advection dispersion equation only once. The agreement between the computed and measured pH and EC is good even without recurring to parameters calibration on the basis of the experiments. Our findings suggest that the classical advection-dispersion equation can be used to interpret these kinds of experiments if mixing inside the electrodes is adequately considered.
Acid/base front propagation in saturated porous media: 2D laboratory experiments and modeling.
Loyaux-Lawniczak, Stéphanie; Lehmann, François; Ackerer, Philippe
2012-09-01
We perform laboratory scale reactive transport experiments involving acid-basic reactions between nitric acid and sodium hydroxide. A two-dimensional experimental setup is designed to provide continuous on-line measurements of physico-chemical parameters such as pH, redox potential (Eh) and electrical conductivity (EC) inside the system under saturated flow through conditions. The electrodes provide reliable values of pH and EC, while sharp fronts associated with redox potential dynamics could not be captured. Care should be taken to properly incorporate within a numerical model the mixing processes occurring inside the electrodes. The available observations are modeled through a numerical code based on the advection-dispersion equation. In this framework, EC is considered as a variable behaving as a conservative tracer and pH and Eh require solving the advection dispersion equation only once. The agreement between the computed and measured pH and EC is good even without recurring to parameters calibration on the basis of the experiments. Our findings suggest that the classical advection-dispersion equation can be used to interpret these kinds of experiments if mixing inside the electrodes is adequately considered.
NASA Astrophysics Data System (ADS)
Bodin, Jacques
2015-03-01
In this study, new multi-dimensional time-domain random walk (TDRW) algorithms are derived from approximate one-dimensional (1-D), two-dimensional (2-D), and three-dimensional (3-D) analytical solutions of the advection-dispersion equation and from exact 1-D, 2-D, and 3-D analytical solutions of the pure-diffusion equation. These algorithms enable the calculation of both the time required for a particle to travel a specified distance in a homogeneous medium and the mass recovery at the observation point, which may be incomplete due to 2-D or 3-D transverse dispersion or diffusion. The method is extended to heterogeneous media, represented as a piecewise collection of homogeneous media. The particle motion is then decomposed along a series of intermediate checkpoints located on the medium interface boundaries. The accuracy of the multi-dimensional TDRW method is verified against (i) exact analytical solutions of solute transport in homogeneous media and (ii) finite-difference simulations in a synthetic 2-D heterogeneous medium of simple geometry. The results demonstrate that the method is ideally suited to purely diffusive transport and to advection-dispersion transport problems dominated by advection. Conversely, the method is not recommended for highly dispersive transport problems because the accuracy of the advection-dispersion TDRW algorithms degrades rapidly for a low Péclet number, consistent with the accuracy limit of the approximate analytical solutions. The proposed approach provides a unified methodology for deriving multi-dimensional time-domain particle equations and may be applicable to other mathematical transport models, provided that appropriate analytical solutions are available.
Fate and Transport of Graphene Oxide in Granular Porous Media: Experimental Results and Modeling
NASA Astrophysics Data System (ADS)
Gao, Bin
2014-05-01
Although graphene oxide (GO) has been used in many applications to improve human life quality, its environmental fate and behavior are still largely unknown. In this work, a range of laboratory experiments were conducted to explore the aggregation, deposition, and transport mechanisms of GO nano-sheets in porous media under various conditions. Stability experimental data showed that both cation valence and pH showed significant effect on the aggregation of GO sheets. The measured critical coagulation concentrations were in good agreement with the predictions of the extended Schulze-Hardy rule. Sand column experimental results indicated that deposition and transport of GO in porous media were strongly dependent on solution ionic strength. Particularly, GO showed high mobility under low ionic strength conditions in both saturated and unsaturated columns. Increasing ionic strength dramatically increased the retention of GO in porous media, mainly through secondary-minimum deposition. Recovery rates of GO in unsaturated sand columns were lower than that in saturated columns under the same ionic strength conditions, suggesting moisture content also played an important role in the retention of GO in porous media. Findings from the bubble column experiments showed that the GO did not attach to the air-water interface, which is consistent with the XDLVO predictions. Additional retention mechanisms, such as film straining, thus could be responsible to the reduced mobility of GO in unsaturated porous media. The breakthrough curves of GO in saturated and unsaturated columns could be accurately simulated by an advection-dispersion-reaction model.
Influence of karst evolution on solute transport evaluated by process-based numerical modelling
NASA Astrophysics Data System (ADS)
Hubinger, Bernhard; Birk, Steffen
2010-05-01
Karst waters are of major interest in water resources management. Because of their inherent properties karst systems show great vulnerability with regard to contaminants. Karst systems include highly permeable solution conduit networks formed by chemical aggressive water embedded in a fissured matrix. Small initial voids are widened and thus act as preferential passages, where flow is rapid and often turbulent. Water discharging at karst spring originates from different pathways with different residence times. Contaminant transport through conduit pathways is very rapid, whereas flow through the fissured porous matrix is much slower. Thus, on the one hand, pollutants may be rapidly transported and reach high concentrations at the karst spring shortly after their release; on the other hand, the existence of slow flow components may cause the pollution to last for long times. In this work, solute transport properties of karst aquifers are investigated using generic conduit networks of hydraulically connected proto-conduits with initially log-normally distributed apertures in the millimetre range and below. Conduit evolution is modelled by coupling flow, transport, and dissolution processes, whereby single conduits are widened up to the metre range. Thus, different stages of karst evolution can be distinguished. The resulting flow systems provide the basis for modelling advective-dispersive transport of non-reactive solutes through the network of more or less widened (proto-)conduits. The general transport characteristics in karst systems as well as the influence of heterogeneities and structures on solute transport are illustrated for cases of direct injection into the conduit systems at different evolutionary stages. The resulting breakthrough curves typically show several distinct, chronologically shifted peaks with long tailings, which appears to be similar to data from field tracer experiments.
The new potential for understanding groundwater contaminant transport.
Hadley, Paul W; Newell, Charles
2014-01-01
The groundwater remediation field has been changing constantly since it first emerged in the 1970s. The remediation field has evolved from a dissolved-phase centric conceptual model to a DNAPL-dominated one, which is now being questioned due to a renewed appreciation of matrix diffusion effects on remediation. Detailed observations about contaminant transport have emerged from the remediation field, and challenge the validity of one of the mainstays of the groundwater solute transport modeling world: the concept of mechanical dispersion (Payne et al. 2008). We review and discuss how a new conceptual model of contaminant transport based on diffusion (the usurper) may topple the well-established position of mechanical dispersion (the status quo) that is commonly used in almost every groundwater contaminant transport model, and evaluate the status of existing models and modeling studies that were conducted using advection-dispersion models.
Kilic, Sinem Gokgoz; Aral, Mustafa M
2009-06-01
In this paper, a continuous and dynamic fugacity-based contaminant fate and transport model is developed. The dynamic interactions among all phases in the physical domain are addressed through the use of the fugacity approach instead of the use of concentration as the unknown variable. The full form of Saint Venant equations is used in order to solve for the hydrodynamic conditions in the river network. Then a fugacity-based advection-dispersion equation is modeled to examine the fate and transport of contaminants in the river network for all phases. The fugacity-based, dynamic and continuous contaminant fate and transport model developed here is applied to Altamaha River in Georgia, USA to demonstrate its use in environmental exposure analysis. Altamaha River is the largest river system east of Mississippi which offers habitat for many species, including about 100 rare endangered species, along its 140 mile course. Polychlorinated biphenyls (PCBs), a highly hydrophobic and toxic chemical ubiquitous in nature, and atrazine, the most commonly-used agricultural pesticide are modeled as contaminants in this demonstration. Through this approach the concentration distribution of PCBs and atrazine in the water column of Altamaha River as well as the sediments can be obtained with relative ease, which is an improvement over concentration based analysis of phase distribution of contaminants.
Glynn, P.D.
2003-01-01
One-dimensional (1D) geochemical transport modeling is used to demonstrate the effects of speciation and sorption reactions on the ground-water transport of Np and Pu, two redox-sensitive elements. Earlier 1D simulations (Reardon, 1981) considered the kinetically limited dissolution of calcite and its effect on ion-exchange reactions (involving 90Sr, Ca, Na, Mg and K), and documented the spatial variation of a 90Sr partition coefficient under both transient and steady-state chemical conditions. In contrast, the simulations presented here assume local equilibrium for all reactions, and consider sorption on constant potential, rather than constant charge, surfaces. Reardon's (1981) seminal findings on the spatial and temporal variability of partitioning (of 90Sr) are reexamined and found partially caused by his assumption of a kinetically limited reaction. In the present work, sorption is assumed the predominant retardation process controlling Pu and Np transport, and is simulated using a diffuse-double-layer-surface-complexation (DDLSC) model. Transport simulations consider the infiltration of Np- and Pu-contaminated waters into an initially uncontaminated environment, followed by the cleanup of the resultant contamination with uncontaminated water. Simulations are conducted using different spatial distributions of sorption capacities (with the same total potential sorption capacity, but with different variances and spatial correlation structures). Results obtained differ markedly from those that would be obtained in transport simulations using constant Kd, Langmuir or Freundlich sorption models. When possible, simulation results (breakthrough curves) are fitted to a constant K d advection-dispersion transport model and compared. Functional differences often are great enough that they prevent a meaningful fit of the simulation results with a constant K d (or even a Langmuir or Freundlich) model, even in the case of Np, a weakly sorbed radionuclide under the
M. McGraw
2000-04-13
The UZ Colloid Transport model development plan states that the objective of this Analysis/Model Report (AMR) is to document the development of a model for simulating unsaturated colloid transport. This objective includes the following: (1) use of a process level model to evaluate the potential mechanisms for colloid transport at Yucca Mountain; (2) Provide ranges of parameters for significant colloid transport processes to Performance Assessment (PA) for the unsaturated zone (UZ); (3) Provide a basis for development of an abstracted model for use in PA calculations.
Dual-permeability model for water flow and solute transport in shrinking soils
NASA Astrophysics Data System (ADS)
Coppola, Antonio; Gerke, Horst; Comegna, Alessandro; Basile, Angelo
2014-05-01
A dual-permeability approach was extended to describe preferential water flow and solute transport in shrinking soils. In the approach, the soil is treated as a dual-permeability bulk porous medium consisting of dynamic interacting matrix and fractures pore domains. Water flow and solute transport in both the domains are described by the Richards' equation and advection-dispersion equation, respectively. In the model the contributions of the two regions to water flow and solute transport is changed dynamically according to the shrinkage characteristic exhibited under soil drying. Aggregate deformation during wetting/drying cycles is assumed to change only the relative proportions of voids in the fractures and in the aggregates, while the total volume of pores (and thus the layer thickness) remains unchanged. Thus, the partial contributions of the fracture and aggregate domains, are now a function of the water content (or the pressure head h), while their sum, the bulk porosity, is assumed to be constant. Any change in the aggregate contribution to total porosity is directly converted into a proportional change in the fracture porosity. This means that bulk volume change during shrinkage is mainly determined by change in crack volume rather than by change in layer thickness. This simplified approach allows dealing with an expansive soil as with a macroscopically rigid soil. The model was already tested by investigating whether and how well hydraulic characteristics obtained under the assumption of "dynamic" dual-permeability hydraulic parameterizations, or, alternatively, assuming the rigidity of the porous medium, reproduced measured soil water contents in a shrinking soil. Here we will discuss theoretical implications of the model in terms of relative importance of the parameters involved. The relative importance will be evaluated for different flow and transport processes and for different initial and top boundary conditions. Key words: Preferential flow and
An Explicit 3-Dimensional Model for Reactive Transport of Nitrogen in Tile Drained Fields
NASA Astrophysics Data System (ADS)
Hill, D. J.; Valocchi, A. J.; Hudson, R. J.
2001-12-01
Recently, there has been increased interest in nitrate contamination of groundwater in the Midwest because of its link to surface water eutrophication, especially in the Gulf of Mexico. The vast majority of this nitrate is the product of biologically mediated transformation of fertilizers containing ammonia in the vadose zone of agricultural fields. For this reason, it is imperative that mathematical models, which can serve as useful tools to evaluate both the impact of agricultural fertilizer applications and nutrient-reducing management practices, are able to specifically address transport in the vadose zone. The development of a 3-dimensional explicit numerical model to simulate the movement and transformation of nitrogen species through the subsurface on the scale of an individual farm plot will be presented. At this scale, nitrogen fate and transport is controlled by a complex coupling among hydrologic, agricultural and biogeochemical processes. The nitrogen model is a component of a larger modeling effort that focuses upon conditions typical of those found in agricultural fields in Illinois. These conditions include non-uniform, multi-dimensional, transient flow in both saturated and unsaturated zones, geometrically complex networks of tile drains, coupled surface-subsurface-tile flow, and dynamic levels of dissolved oxygen in the soil profile. The advection-dispersion-reaction equation is solved using an operator-splitting approach, which is a flexible and straightforward strategy. Advection is modeled using a total variation diminishing scheme, dispersion is modeled using an alternating direction explicit method, and reactions are modeled using rate law equations. The model's stability and accuracy will be discussed, and test problems will be presented.
Riva, Monica; Guadagnini, Alberto; Fernandez-Garcia, Daniel; Sanchez-Vila, Xavier; Ptak, Thomas
2008-10-23
We analyze the relative importance of the selection of (1) the geostatistical model depicting the structural heterogeneity of an aquifer, and (2) the basic processes to be included in the conceptual model, to describe the main aspects of solute transport at an experimental site. We focus on the results of a forced-gradient tracer test performed at the "Lauswiesen" experimental site, near Tübingen, Germany. In the experiment, NaBr is injected into a well located 52 m from a pumping well. Multilevel breakthrough curves (BTCs) are measured in the latter. We conceptualize the aquifer as a three-dimensional, doubly stochastic composite medium, where distributions of geomaterials and attributes, e.g., hydraulic conductivity (K) and porosity (phi), can be uncertain. Several alternative transport processes are considered: advection, advection-dispersion and/or mass-transfer between mobile and immobile regions. Flow and transport are tackled within a stochastic Monte Carlo framework to describe key features of the experimental BTCs, such as temporal moments, peak time, and pronounced tailing. We find that, regardless the complexity of the conceptual transport model adopted, an adequate description of heterogeneity is crucial for generating alternative equally likely realizations of the system that are consistent with (a) the statistical description of the heterogeneous system, as inferred from the data, and (b) salient features of the depth-averaged breakthrough curve, including preferential paths, slow release of mass particles, and anomalous spreading. While the available geostatistical characterization of heterogeneity can explain most of the integrated behavior of transport (depth-averaged breakthrough curve), not all multilevel BTCs are described with equal success. This suggests that transport models simply based on integrated measurements may not ensure an accurate representation of many of the important features required in three-dimensional transport models. PMID
Reactive solute transport in acidic streams
Broshears, R.E.
1996-01-01
Spatial and temporal profiles of Ph and concentrations of toxic metals in streams affected by acid mine drainage are the result of the interplay of physical and biogeochemical processes. This paper describes a reactive solute transport model that provides a physically and thermodynamically quantitative interpretation of these profiles. The model combines a transport module that includes advection-dispersion and transient storage with a geochemical speciation module based on MINTEQA2. Input to the model includes stream hydrologic properties derived from tracer-dilution experiments, headwater and lateral inflow concentrations analyzed in field samples, and a thermodynamic database. Simulations reproduced the general features of steady-state patterns of observed pH and concentrations of aluminum and sulfate in St. Kevin Gulch, an acid mine drainage stream near Leadville, Colorado. These patterns were altered temporarily by injection of sodium carbonate into the stream. A transient simulation reproduced the observed effects of the base injection.
Modeling of U-series Radionuclide Transport Through Soil at Pena Blanca, Chihuahua, Mexico
NASA Astrophysics Data System (ADS)
Pekar, K. E.; Goodell, P. C.; Walton, J. C.; Anthony, E. Y.; Ren, M.
2007-05-01
. Independent multi-element analyses of three samples by ICP-MS show decreasing uranium concentration with depth as well. The transport of the radionuclides is evaluated using STANMOD, a Windows-based software package for evaluating solute transport in porous media using analytical solutions of the advection-dispersion solute transport equation. The package allows various one-dimensional, advection-dispersion parameters to be determined by fitting mathematical solutions of theoretical transport models to observed data. The results are promising for future work on the release rate of radionuclides from the boulder, the dominant mode of transport (e.g., particulate or dissolution), and the movement of radionuclides through porous media. The measured subsurface transport rates provide modelers with a model validation dataset.
NASA Astrophysics Data System (ADS)
Jódar, Jorge; Medina, Agustín; Carrera, Jesús
2011-11-01
Large amounts of gas can result from anaerobic corrosion of metals and from chemical and biological degradation of organic substances in underground repositories for radioactive waste. Gas generation may lead to the formation of a buoyant gas phase bubble (i.e. zone with increased gas saturation surrounded by water) and to the migration of radioactive gaseous species. In this situation, gaseous species migration is controlled by (1) advection, dispersion and diffusion within the gas bubble, and (2) dissolution in the water surrounding the gas bubble and diffusion of the dissolved species away from the interface. A number of gas tracer tests were performed in the framework of the GAs Migration (GAM) project to study the role played by dissolution/diffusion phenomena in gas transport. Tracers were selected to display a large range of solubility and diffusion coefficients, which should have led to significant chromatographic separation in the breakthrough curves (BTCs) of the tracers. However, measured BTCs displayed much smaller chromatographic separation than expected. These curves were interpreted using (1) a numerical model of multiphase flow and tracer transport in the fracture plane and diffusion into the immobile water, and (2) a simple two box model. Results showed that dissolution/diffusion into immobile water regions played a small role, and tailing appears to have been largely controlled by diffusion into dead gas volumes, such as boreholes.
Steiner, Laure D; Bidwell, Vincent J; Di, Hong J; Cameron, Keith C; Northcott, Grant L
2010-04-01
The presence of endocrine-disrupting chemicals, including estrone (E1) and 17beta-estradiol (E2), in surface waters has been associated with physiological dysfunction in a number of aquatic organisms. One source of surface and groundwater contamination with E1 and E2 is the land application of animal wastes. The processes involved in the transport of these hormones in the soil, when applied with animal wastes, are still unclear. Therefore, a field-transport experiment was carried out, where a dairy farm effluent spiked with E1 and E2 was applied on large (50 cm diameter and 70 cm depth) undisturbed soil lysimeters. The concentrations of E1 and E2 in the leachate were monitored over a 3-month period, during which irrigation was applied. The experimental data suggest that E1 and E2 were transported through preferential/macropore flow pathways. The data from the experiment also show that E1 and E2 are leached earlier than the inert tracer (bromide). This observation can be explained either by the presence of antecedent concentrations in the soil or by an enhanced transport of E1 and E2 through the soil. A state-space mixing-cell model was further developed in order to describe the transport of E1 and E2 by three transport processes in parallel. The inverse modeling of the leaching data did not support the hypothesis that antecedent concentrations of estrogens could be responsible for the observed breakthrough curves but confirmed that estrogens were transported mainly via preferential/macropore flow and also via an enhanced transport. The parameter values that characterized this enhanced transport strongly suggest that this enhanced transport is mediated by colloids. For the first time, the simultaneous transport of E1 and E2 was modeled under transient conditions, taking into account the advection-dispersion, preferential/macropore flow, and colloidal-enhanced transport processes as well as E1 and E2 dissipation in the soil. These findings have major implications in
Steiner, Laure D; Bidwell, Vincent J; Di, Hong J; Cameron, Keith C; Northcott, Grant L
2010-04-01
The presence of endocrine-disrupting chemicals, including estrone (E1) and 17beta-estradiol (E2), in surface waters has been associated with physiological dysfunction in a number of aquatic organisms. One source of surface and groundwater contamination with E1 and E2 is the land application of animal wastes. The processes involved in the transport of these hormones in the soil, when applied with animal wastes, are still unclear. Therefore, a field-transport experiment was carried out, where a dairy farm effluent spiked with E1 and E2 was applied on large (50 cm diameter and 70 cm depth) undisturbed soil lysimeters. The concentrations of E1 and E2 in the leachate were monitored over a 3-month period, during which irrigation was applied. The experimental data suggest that E1 and E2 were transported through preferential/macropore flow pathways. The data from the experiment also show that E1 and E2 are leached earlier than the inert tracer (bromide). This observation can be explained either by the presence of antecedent concentrations in the soil or by an enhanced transport of E1 and E2 through the soil. A state-space mixing-cell model was further developed in order to describe the transport of E1 and E2 by three transport processes in parallel. The inverse modeling of the leaching data did not support the hypothesis that antecedent concentrations of estrogens could be responsible for the observed breakthrough curves but confirmed that estrogens were transported mainly via preferential/macropore flow and also via an enhanced transport. The parameter values that characterized this enhanced transport strongly suggest that this enhanced transport is mediated by colloids. For the first time, the simultaneous transport of E1 and E2 was modeled under transient conditions, taking into account the advection-dispersion, preferential/macropore flow, and colloidal-enhanced transport processes as well as E1 and E2 dissipation in the soil. These findings have major implications in
Alhashmi, Z; Blunt, M J; Bijeljic, B
2015-08-01
We present a pore scale model capable of simulating fluid/fluid reactive transport on images of porous media from first principles. We use a streamline-based particle tracking method for simulating flow and transport, while for reaction to occur, both reactants must be within a diffusive distance of each other during a time-step. We assign a probability of reaction (Pr), as a function of the reaction rate constant (kr) and the diffusion length. Firstly, we validate our model for reaction against analytical solutions for the bimolecular reaction (A+B→C) in a free fluid. Then, we simulate transport and reaction in a beadpack to validate the model through predicting the fluid/fluid reaction experimental results provided by Gramling et al. (2002). Our model accurately predicts the experimental data, as it takes into account the degree of incomplete mixing present at the sub-pore (image voxel) level, in contrast to advection-dispersion-reaction equation (ADRE) model that over-predicts pore scale mixing. Finally, we show how our model can predict dynamic changes in the reaction rate accurately accounting for the local geometry, topology and flow field at the pore scale. We demonstrate the substantial difference between the predicted early-time reaction rate in comparison to the ADRE model.
NASA Astrophysics Data System (ADS)
Dusek, Jaromir; Dohnal, Michal; Snehota, Michal; Sobotkova, Martina; Ray, Chittaranjan; Vogel, Tomas
2015-04-01
The fate of pesticides in tropical soils is still not understood as well as it is for soils in temperate regions. In this study, water flow and transport of bromide tracer and five pesticides (atrazine, imazaquin, sulfometuron methyl, S-metolachlor, and imidacloprid) through an undisturbed soil column of tropical Oxisol were analyzed using a one-dimensional numerical model. The numerical model is based on Richards' equation for solving water flow, and the advection-dispersion equation for solving solute transport. Data from a laboratory column leaching experiment were used in the uncertainty analysis using a global optimization methodology to evaluate the model's sensitivity to transport parameters. All pesticides were found to be relatively mobile (sorption distribution coefficients lower than 2 cm3 g- 1). Experimental data indicated significant non-conservative behavior of bromide tracer. All pesticides, with the exception of imidacloprid, were found less persistent (degradation half-lives smaller than 45 days). Three of the five pesticides (atrazine, sulfometuron methyl, and S-metolachlor) were better described by the linear kinetic sorption model, while the breakthrough curves of imazaquin and imidacloprid were more appropriately approximated using nonlinear instantaneous sorption. Sensitivity analysis suggested that the model is most sensitive to sorption distribution coefficient. The prediction limits contained most of the measured points of the experimental breakthrough curves, indicating adequate model concept and model structure for the description of transport processes in the soil column under study. Uncertainty analysis using a physically-based Monte Carlo modeling of pesticide fate and transport provides useful information for the evaluation of chemical leaching in Hawaii soils.
Dusek, Jaromir; Dohnal, Michal; Snehota, Michal; Sobotkova, Martina; Ray, Chittaranjan; Vogel, Tomas
2015-01-01
The fate of pesticides in tropical soils is still not understood as well as it is for soils in temperate regions. In this study, water flow and transport of bromide tracer and five pesticides (atrazine, imazaquin, sulfometuron methyl, S-metolachlor, and imidacloprid) through an undisturbed soil column of tropical Oxisol were analyzed using a one-dimensional numerical model. The numerical model is based on Richards' equation for solving water flow, and the advection-dispersion equation for solving solute transport. Data from a laboratory column leaching experiment were used in the uncertainty analysis using a global optimization methodology to evaluate the model's sensitivity to transport parameters. All pesticides were found to be relatively mobile (sorption distribution coefficients lower than 2 cm(3) g(-1)). Experimental data indicated significant non-conservative behavior of bromide tracer. All pesticides, with the exception of imidacloprid, were found less persistent (degradation half-lives smaller than 45 days). Three of the five pesticides (atrazine, sulfometuron methyl, and S-metolachlor) were better described by the linear kinetic sorption model, while the breakthrough curves of imazaquin and imidacloprid were more appropriately approximated using nonlinear instantaneous sorption. Sensitivity analysis suggested that the model is most sensitive to sorption distribution coefficient. The prediction limits contained most of the measured points of the experimental breakthrough curves, indicating adequate model concept and model structure for the description of transport processes in the soil column under study. Uncertainty analysis using a physically-based Monte Carlo modeling of pesticide fate and transport provides useful information for the evaluation of chemical leaching in Hawaii soils. PMID:25703186
Simulating water, solute, and heat transport in the subsurface with the VS2DI software package
Healy, R.W.
2008-01-01
The software package VS2DI was developed by the U.S. Geological Survey for simulating water, solute, and heat transport in variably saturated porous media. The package consists of a graphical preprocessor to facilitate construction of a simulation, a postprocessor for visualizing simulation results, and two numerical models that solve for flow and solute transport (VS2DT) and flow and heat transport (VS2DH). The finite-difference method is used to solve the Richards equation for flow and the advection-dispersion equation for solute or heat transport. This study presents a brief description of the VS2DI package, an overview of the various types of problems that have been addressed with the package, and an analysis of the advantages and limitations of the package. A review of other models and modeling approaches for studying water, solute, and heat transport also is provided. ?? Soil Science Society of America. All rights reserved.
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
Varank, Gamze; Demir, Ahmet; Yetilmezsoy, Kaan; Bilgili, M. Sinan; Top, Selin; Sekman, Elif
2011-11-15
Highlights: > We conduct 1D advection-dispersion modeling to estimate transport parameters. > We examine fourteen phenolic compounds and three inorganic contaminants. > 2-MP, 2,4-DCP, 2,6-DCP, 2,4,5-TCP, 2,3,4,6-TeCP have the highest coefficients. > Dispersion coefficients of Cu are determined to be higher than Zn and Fe. > Transport of phenolics can be prevented by zeolite and bentonite in landfill liners. - Abstract: One-dimensional (1D) advection-dispersion transport modeling was conducted as a conceptual approach for the estimation of the transport parameters of fourteen different phenolic compounds (phenol, 2-CP, 2-MP, 3-MP, 4-MP, 2-NP, 4-NP, 2,4-DNP, 2,4-DCP, 2,6-DCP, 2,4,5-TCP, 2,4,6-TCP, 2,3,4,6-TeCP, PCP) and three different inorganic contaminants (Cu, Zn, Fe) migrating downward through the several liner systems. Four identical pilot-scale landfill reactors (0.25 m{sup 3}) with different composite liners (R1: 0.10 + 0.10 m of compacted clay liner (CCL), L{sub e} = 0.20 m, k{sub e} = 1 x 10{sup -8} m/s, R2: 0.002-m-thick damaged high-density polyethylene (HDPE) geomembrane overlying 0.10 + 0.10 m of CCL, L{sub e} = 0.20 m, k{sub e} = 1 x 10{sup -8} m/s, R3: 0.002-m-thick damaged HDPE geomembrane overlying a 0.02-m-thick bentonite layer encapsulated between 0.10 + 0.10 m CCL, L{sub e} = 0.22 m, k{sub e} = 1 x 10{sup -8} m/s, R4: 0.002-m-thick damaged HDPE geomembrane overlying a 0.02-m-thick zeolite layer encapsulated between 0.10 + 0.10 m CCL, L{sub e} = 0.22 m, k{sub e} = 4.24 x 10{sup -7} m/s) were simultaneously run for a period of about 540 days to investigate the nature of diffusive and advective transport of the selected organic and inorganic contaminants. The results of 1D transport model showed that the highest molecular diffusion coefficients, ranging from 4.77 x 10{sup -10} to 10.67 x 10{sup -10} m{sup 2}/s, were estimated for phenol (R4), 2-MP (R1), 2,4-DNP (R2), 2,4-DCP (R1), 2,6-DCP (R2), 2,4,5-TCP (R2) and 2,3,4,6-TeCP (R1). For all reactors
Lagrangian simulation of multidimensional anomalous transport at the MADE site
NASA Astrophysics Data System (ADS)
Zhang, Yong; Benson, David A.
2008-04-01
Contaminant transport through regional-scale natural geological formations typically exhibits several ``anomalous'' features, including direction-dependent spreading rates, channeling along preferential flow paths, trapping of solute in relatively immobile domains, and/or the local variation of transport speed. Simulating these plume characteristics can be computationally intensive using a traditional advection-dispersion equation (ADE) because anomalous features of transport generally depend on local-scale subsurface properties. Here we develop an alternative simulation approach that solves the full nonlocal, multidimensional, spatiotemporal fractional-order ADE with variable coefficients in a Lagrangian framework using a novel non-Markovian random walk method. This model allows us to simulate anomalous plumes without the need to explicitly define local-scale heterogeneity. The simple model accurately simulates the tritium plume measured at the extensively characterized MADE test site.
Mehl, S.; Hill, M.C.
2001-01-01
Five common numerical techniques for solving the advection-dispersion equation (finite difference, predictor corrector, total variation diminishing, method of characteristics, and modified method of characteristics) were tested using simulations of a controlled conservative tracer-test experiment through a heterogeneous, two-dimensional sand tank. The experimental facility was constructed using discrete, randomly distributed, homogeneous blocks of five sand types. This experimental model provides an opportunity to compare the solution techniques: the heterogeneous hydraulic-conductivity distribution of known structure can be accurately represented by a numerical model, and detailed measurements can be compared with simulated concentrations and total flow through the tank. The present work uses this opportunity to investigate how three common types of results - simulated breakthrough curves, sensitivity analysis, and calibrated parameter values - change in this heterogeneous situation given the different methods of simulating solute transport. The breakthrough curves show that simulated peak concentrations, even at very fine grid spacings, varied between the techniques because of different amounts of numerical dispersion. Sensitivity-analysis results revealed: (1) a high correlation between hydraulic conductivity and porosity given the concentration and flow observations used, so that both could not be estimated; and (2) that the breakthrough curve data did not provide enough information to estimate individual values of dispersivity for the five sands. This study demonstrates that the choice of assigned dispersivity and the amount of numerical dispersion present in the solution technique influence estimated hydraulic conductivity values to a surprising degree.
NASA Astrophysics Data System (ADS)
Cortis, Andrea; Harter, Thomas; Hou, Lingling; Atwill, E. Robert; Packman, Aaron I.; Green, Peter G.
2006-12-01
Complex transport behavior other than advection-dispersion, simple retardation, and first-order removal has been observed in many biocolloid transport experiments in porous media. Such nonideal transport behavior is particularly evident in the late time elution of biocolloids at low concentrations. Here we present a series of saturated column experiments that were designed to measure the breakthrough and long-term elution of Cryptosporidium parvum in medium sand for a few thousand pore volumes after the initial source of oocysts was removed. For a wide range of ionic strengths, I, we consistently observe slower-than-Fickian, power law tailing. The slope of the tail is flatter for higher I. At very high ionic strength the slope decays to a rate slower than t-1. To explain this behavior, we propose a new filtration model based on the continuous time random walk (CTRW) theory. Our theory upscales heterogeneities at both the pore-scale geometry of the flow field and the grain surface physicochemical properties that affect biocolloid attachment and detachment. Pore-scale heterogeneities in fluid flow are shown to control the breakthrough of a conservative tracer but are shown to have negligible effect on oocyst transport. In our experiments, C. parvum transport is dominated by the effects of physicochemical heterogeneities. The CTRW model provides a parsimonious theory of nonreactive and reactive transport. The CTRW filtration process is controlled by three parameters, Λ, β, and c, which are related to the overall breakthrough retardation (R = 1 + Λ), the slope of the power law tail (β), and the transition to a slower than t-1 decay (c).
NASA Astrophysics Data System (ADS)
Scudeler, Carlotta; Pangle, Luke; Pasetto, Damiano; Niu, Guo-Yue; Volkmann, Till; Paniconi, Claudio; Putti, Mario; Troch, Peter
2016-10-01
This paper explores the challenges of model parameterization and process representation when simulating multiple hydrologic responses from a highly controlled unsaturated flow and transport experiment with a physically based model. The experiment, conducted at the Landscape Evolution Observatory (LEO), involved alternate injections of water and deuterium-enriched water into an initially very dry hillslope. The multivariate observations included point measures of water content and tracer concentration in the soil, total storage within the hillslope, and integrated fluxes of water and tracer through the seepage face. The simulations were performed with a three-dimensional finite element model that solves the Richards and advection-dispersion equations. Integrated flow, integrated transport, distributed flow, and distributed transport responses were successively analyzed, with parameterization choices at each step supported by standard model performance metrics. In the first steps of our analysis, where seepage face flow, water storage, and average concentration at the seepage face were the target responses, an adequate match between measured and simulated variables was obtained using a simple parameterization consistent with that from a prior flow-only experiment at LEO. When passing to the distributed responses, it was necessary to introduce complexity to additional soil hydraulic parameters to obtain an adequate match for the point-scale flow response. This also improved the match against point measures of tracer concentration, although model performance here was considerably poorer. This suggests that still greater complexity is needed in the model parameterization, or that there may be gaps in process representation for simulating solute transport phenomena in very dry soils.
NASA Astrophysics Data System (ADS)
Delay, Frédérick; Banton, Olivier; Porel, Gilles
1998-08-01
MAGES is software for forecasting pollution hazards of groundwater which is in the process of development at INRS-Eau (Canada). The main distinctive feature of the model is the use of stationary truncated temporal moment equations instead of the classical time dependent advection-dispersion equation to solve the transport of contaminants. The aim of this work is to describe the theory of truncated temporal moment equations and to show how the curves of the concentration versus time can be calculated from temporal moments. The discrete method used to solve the equations and its stability is also discussed.
Percolation and transport in a sandy soil under a natural hydraulic gradient
Green, C.T.; Stonestrom, D.A.; Bekins, B.A.; Akstin, K.C.; Schulz, M.S.
2005-01-01
[1] Unsaturated flow and transport under a natural hydraulic gradient in a Mediterranean climate were investigated with a field tracer experiment combined with laboratory analyses and numerical modeling. Bromide was applied to the surface of a sandy soil during the dry season. During the subsequent rainy season, repeated sediment sampling tracked the movement of bromide through the profile. Analysis of data on moisture content, matric pressure, unsaturated hydraulic conductivity, bulk density, and soil texture and structure provides insights into parameterization and use of the advective-dispersive modeling approach. Capturing the gross features of tracer and moisture movement with model simulations required an order-of-magnitude increase in laboratory-measured hydraulic conductivity. Wetting curve characteristics better represented field results, calling into question the routine estimation of hydraulic characteristics based only on drying conditions. Measured increases in profile moisture exceeded cumulative precipitation in early winter, indicating that gains from dew drip can exceed losses from evapotranspiration during periods of heavy ("Tule") fog. A single-continuum advective-dispersive modeling approach could not reproduce a peak of bromide that was retained near the soil surface for over 3 years. Modeling of this feature required slow exchange of solute at a transfer rate of 0.5-1 ?? 10-4 d-1 with an immobile volume approaching the residual moisture content.
Modeling Bimolecular Reactions and Transport in Porous Media Via Particle Tracking
Dong Ding; David Benson; Amir Paster; Diogo Bolster
2012-01-01
We use a particle-tracking method to simulate several one-dimensional bimolecular reactive transport experiments. In this numerical method, the reactants are represented by particles: advection and dispersion dominate the flow, and molecular diffusion dictates, in large part, the reactions. The particle/particle reactions are determined by a combination of two probabilities dictated by the physics of transport and energetics of reaction. The first is that reactant particles occupy the same volume over a short time interval. The second is the conditional probability that two collocated particles favorably transform into a reaction. The first probability is a direct physical representation of the degree of mixing in an advancing displacement front, and as such lacks empirical parameters except for the user-defined number of particles. This number can be determined analytically from concentration autocovariance, if this type of data is available. The simulations compare favorably to two physical experiments. In one, the concentration of product, 1,2-naphthoquinoe-4-aminobenzene (NQAB) from reaction between 1,2-naphthoquinone-4-sulfonic acid (NQS) and aniline (AN), was measured at the outflow of a column filled with glass beads at different times. In the other, the concentration distribution of reactants (CuSO_4 and EDTA^{4-}) and products (CuEDTA^{4-}) were quantified by snapshots of transmitted light through a column packed with cryloite sand. The thermodynamic rate coefficient in the latter experiment was 10^7 times greater than the former experiment, making it essentially instantaneous. When compared to the solution of the advection-dispersion-reaction equation (ADRE) with the well-mixed reaction coefficient, the experiments and the particle-tracking simulations showed on the order of 20% to 40% less overall product, which is attributed to poor mixing. The poor mixing also leads to higher product concentrations on the edges of the mixing zones, which the particle
A Tidally Averaged Sediment-Transport Model for San Francisco Bay, California
Lionberger, Megan A.; Schoellhamer, David H.
2009-01-01
A tidally averaged sediment-transport model of San Francisco Bay was incorporated into a tidally averaged salinity box model previously developed and calibrated using salinity, a conservative tracer (Uncles and Peterson, 1995; Knowles, 1996). The Bay is represented in the model by 50 segments composed of two layers: one representing the channel (>5-meter depth) and the other the shallows (0- to 5-meter depth). Calculations are made using a daily time step and simulations can be made on the decadal time scale. The sediment-transport model includes an erosion-deposition algorithm, a bed-sediment algorithm, and sediment boundary conditions. Erosion and deposition of bed sediments are calculated explicitly, and suspended sediment is transported by implicitly solving the advection-dispersion equation. The bed-sediment model simulates the increase in bed strength with depth, owing to consolidation of fine sediments that make up San Francisco Bay mud. The model is calibrated to either net sedimentation calculated from bathymetric-change data or measured suspended-sediment concentration. Specified boundary conditions are the tributary fluxes of suspended sediment and suspended-sediment concentration in the Pacific Ocean. Results of model calibration and validation show that the model simulates the trends in suspended-sediment concentration associated with tidal fluctuations, residual velocity, and wind stress well, although the spring neap tidal suspended-sediment concentration variability was consistently underestimated. Model validation also showed poor simulation of seasonal sediment pulses from the Sacramento-San Joaquin River Delta at Point San Pablo because the pulses enter the Bay over only a few days and the fate of the pulses is determined by intra-tidal deposition and resuspension that are not included in this tidally averaged model. The model was calibrated to net-basin sedimentation to calculate budgets of sediment and sediment-associated contaminants. While
Effects of surfactants on graphene oxide nanoparticles transport in saturated porous media.
Fan, Wei; Jiang, Xuehui; Lu, Ying; Huo, Mingxin; Lin, Shanshan; Geng, Zhi
2015-09-01
Transport behaviors of graphene oxide nanoparticles (GONPs) in saturated porous media were examined as a function of the presence and concentration of anionic surfactant (SDBS) and non-ionic surfactant (Triton X-100) under different ionic strength (IS). The results showed that the GONPs were retained obviously in the sand columns at both IS of 50 and 200mmol/L, and they were more mobile at lower IS. The presence and concentration of surfactants could enhance the GONP transport, particularly as observed at higher IS. It was interesting to see that the GONP transport was surfactant type dependent, and SDBS was more effective to facilitate GONP transport than Triton X-100 in our experimental conditions. The advection-dispersion-retention numerical modeling followed this trend and depicted the difference quantitatively. Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction calculations also were performed to interpret these effects, indicating that secondary minimum deposition was critical in this study.
NASA Astrophysics Data System (ADS)
Mollerup, Mikkel; Abrahamsen, Per; Petersen, Carsten T.; Hansen, Søren
2014-02-01
For large-scale hydrological modeling, the accuracy of the models used is a trade-off with the computational requirements. The models that perform well on the daily/meter scale may not perform well when applied at the yearly/kilometer scale. We compare two models of water flow and nitrate and bromide transport in a tile drained soil. The first model is based on a 2-D grid with an explicit drain node, here called the Dynamic Drainage Model (DDM). The second and less computationally expensive model is based on an 1-D vertical discretization where the horizontal flow is included as a sink term based on the Hooghoudt theory, here called the Hooghoudt Drainage Model (HDM). Both are based on Finite Volume Method solutions to Richard's equation and to the advection-dispersion equation (ADE), and embedded within the Daisy agroecological model, which includes the nitrogen cycle. The two models are run with 10 years of weather data and three different lower-boundary conditions. Losses of water, nitrogen, and bromide to both drain pipes and deep percolation/leaching are compared between the models, at daily and yearly time scales. In no case do we find the discrepancy large enough to warrant a rejection of the use of the faster HDM instead of DDM. For the daily time scale, we find in general a higher Nash-Sutcliffe efficiency coefficient for water (0.98-1.00) than for nitrate (0.97-1.00), and the lowest for bromide (0.95-1.00). The results are explained with a low concentration gradient along the water flow pathway toward the drain.
NASA Astrophysics Data System (ADS)
Rogiers, Bart
2015-04-01
Since a few years, an increasing number of contributed R packages is becoming available, in the field of hydrology. Hydrological time series analysis packages, lumped conceptual rainfall-runoff models, distributed hydrological models, weather generators, and different calibration and uncertainty estimation methods are all available. Also a few packages are available for solving partial differential equations. Subsurface hydrological modelling is however still seldomly performed in R, or with codes interfaced with R, despite the fact that excellent geostatistical packages, model calibration/inversion options and state-of-the-art visualization libraries are available. Moreover, other popular scientific programming languages like matlab and python have packages for pre- and post-processing files of MODFLOW (Harbaugh 2005) and MT3DMS (Zheng 2010) models. To fill this gap, we present here the development versions of the RMODFLOW and RMT3DMS packages, which allow pre- and post-processing MODFLOW and MT3DMS input and output files from within R. File reading and writing functions are currently available for different packages, and plotting functions are foreseen making use of the ggplot2 package (plotting system based on the grammar of graphics; Wickham 2009). The S3 generic-function object oriented programming style is used for this. An example is provided, making modifications to an existing model, and visualization of the model output. References Harbaugh, A. (2005). MODFLOW-2005: The US Geological Survey Modular Ground-water Model--the Ground-water Flow Process, U.S. Geological Survey Techniques and Methods 6-A16 (p. 253). Wickham, H. (2009). ggplot2: elegant graphics for data analysis. Springer New York, 2009. Zheng, C. (2010). MT3DMS v5.3, a modular three-dimensional multispecies transport model for simulation of advection, dispersion and chemical reactions of contaminants in groundwater systems. Supplemental User's Guide. (p. 56).
NASA Astrophysics Data System (ADS)
Karwan, D. L.; Saiers, J. E.; Gravelle, J. A.
2006-12-01
Transport of suspended particulate material (SPM) plays a fundamental role in biogeochemical cycling within forested watershed and is a primary water quality concern in managed forests. When present in excess, SPM can degrade aquatic habitat for fish communities and disrupt the connection between surface and ground water. Although monthly and annual suspended loads are often monitored, little is known about the hydrologic transport of these particles from suspension to monitoring location. The downstream transport of suspended particles can be influenced by transient storage mechanisms, such as settling and resuspension, stagnation in side pools, exchange with the streambed or hyporheic zone, and entrapment on stream vegetation and coarse woody debris. A tracer injection experiment was performed in order to compare transport and transient storage of suspended clay-sized particles, comprised of titanium dioxide (1 - 2 μm diameter), with that of a conservative solute, bromide, under baseflow conditions. The solute and particle tracers were applied to a second-order North Idaho stream for four hours and water samples were collected at four locations downstream before, during, and after the tracer injections for analysis of bromide and TiO2 concentrations. A one- dimensional numerical model was applied in inverse mode to the measured breakthrough curve data to quantify the processes that governed solute and particle transport. The results of this analysis indicate that transient- storage processes exerted only a minor influence on the advective-dispersive transport of bromide, while TiO2 transport was influenced by advection, dispersion, sedimentation (on the stream bed and on aquatic vegetation), and slow resuspension. Results of our analysis illustrate the mechanisms and timescale of SPM transport in this watershed and provide insight into the potential response of SPM concentrations to elevated sediment inputs.
Woodman, N.D. Rees-White, T.C.; Stringfellow, A.M.; Beaven, R.P.; Hudson, A.P.
2015-04-15
Highlights: • Multiple tracers were applied to saturated MSW to test dual-porosity properties. • Lithium demonstrated to be non-conservative as a tracer. • 260 mm diameter column too small to test transport properties of MSW. • The classical advection-dispersion mode was rejected due to high dispersivity. • Characteristic diffusion times did not vary with the tracer. - Abstract: Two column tests were performed in conditions emulating vertical flow beneath the leachate table in a biologically active landfill to determine dominant transport mechanisms occurring in landfills. An improved understanding of contaminant transport process in wastes is required for developing better predictions about potential length of the long term aftercare of landfills, currently measured in timescales of centuries. Three tracers (lithium, bromide and deuterium) were used. Lithium did not behave conservatively. Given that lithium has been used extensively for tracing in landfill wastes, the tracer itself and the findings of previous tests which assume that it has behaved conservatively may need revisiting. The smaller column test could not be fitted with continuum models, probably because the volume of waste was below a representative elemental volume. Modelling compared advection-dispersion (AD), dual porosity (DP) and hybrid AD–DP models. Of these models, the DP model was found to be the most suitable. Although there is good evidence to suggest that diffusion is an important transport mechanism, the breakthrough curves of the different tracers did not differ from each other as would be predicted based on the free-water diffusion coefficients. This suggested that solute diffusion in wastes requires further study.
NASA Astrophysics Data System (ADS)
Périard, Yann; José Gumiere, Silvio; Rousseau, Alain N.; Caron, Jean
2013-04-01
Certain contaminants may travel faster through soils when they are sorbed to subsurface colloidal particles. Indeed, subsurface colloids may act as carriers of some contaminants accelerating their translocation through the soil into the water table. This phenomenon is known as colloid-facilitated contaminant transport. It plays a significant role in contaminant transport in soils and has been recognized as a source of groundwater contamination. From a mechanistic point of view, the attachment/detachment of the colloidal particles from the soil matrix or from the air-water interface and the straining process may modify the hydraulic properties of the porous media. Šimůnek et al. (2006) developed a model that can simulate the colloid-facilitated contaminant transport in variably saturated porous media. The model is based on the solution of a modified advection-dispersion equation that accounts for several processes, namely: straining, exclusion and attachement/detachement kinetics of colloids through the soil matrix. The solutions of these governing, partial differential equations are obtained using a standard Galerkin-type, linear finite element scheme, implemented in the HYDRUS-2D/3D software (Šimůnek et al., 2012). Modeling colloid transport through the soil and the interaction of colloids with the soil matrix and other contaminants is complex and requires the characterization of many model parameters. In practice, it is very difficult to assess actual transport parameter values, so they are often calibrated. However, before calibration, one needs to know which parameters have the greatest impact on output variables. This kind of information can be obtained through a sensitivity analysis of the model. The main objective of this work is to perform local and global sensitivity analyses of the colloid-facilitated contaminant transport module of HYDRUS. Sensitivity analysis was performed in two steps: (i) we applied a screening method based on Morris' elementary
MacKinnon, R.J. |; Sullivan, T.M.; Kinsey, R.R.
1997-05-01
The BLT-EC computer code has been developed, implemented, and tested. BLT-EC is a two-dimensional finite element computer code capable of simulating the time-dependent release and reactive transport of aqueous phase species in a subsurface soil system. BLT-EC contains models to simulate the processes (container degradation, waste-form performance, transport, chemical reactions, and radioactive production and decay) most relevant to estimating the release and transport of contaminants from a subsurface disposal system. Water flow is provided through tabular input or auxiliary files. Container degradation considers localized failure due to pitting corrosion and general failure due to uniform surface degradation processes. Waste-form performance considers release to be limited by one of four mechanisms: rinse with partitioning, diffusion, uniform surface degradation, and solubility. Transport considers the processes of advection, dispersion, diffusion, chemical reaction, radioactive production and decay, and sources (waste form releases). Chemical reactions accounted for include complexation, sorption, dissolution-precipitation, oxidation-reduction, and ion exchange. Radioactive production and decay in the waste form is simulated. To improve the usefulness of BLT-EC, a pre-processor, ECIN, which assists in the creation of chemistry input files, and a post-processor, BLTPLOT, which provides a visual display of the data have been developed. BLT-EC also includes an extensive database of thermodynamic data that is also accessible to ECIN. This document reviews the models implemented in BLT-EC and serves as a guide to creating input files and applying BLT-EC.
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/dispersion
Transport in fractal media: an effective scale-invariant approach.
Hernandez-Coronado, H; Coronado, M; Herrera-Hernandez, E C
2012-06-01
In this paper an advective-dispersion equation with scale-dependent coefficients is proposed for describing transport through fractals. This equation is obtained by imposing scale invariance and assuming that the porosity, the dispersion coefficient, and the velocity follow fractional power laws on the scale. The model incorporates the empirically found trends in highly heterogeneous media, regarding the dependence of the dispersivity on the scale and the dispersion coefficient on the velocity. We conclude that the presence of nontrivial fractal parameters produces anomalous dispersion, as expected, and that the presence of convective processes induces a reescalation in the concentration and shifts the tracer velocity to different values with respect to the nonfractal case.
Minority Transportation Expenditure Allocation Model
Vyas, Anant D.; Santini, Danilo J.; Marik, Sheri K.
1993-04-12
MITRAM (Minority TRansportation expenditure Allocation Model) can project various transportation related attributes of minority (Black and Hispanic) and majority (white) populations. The model projects vehicle ownership, vehicle miles of travel, workers, new car and on-road fleet fuel economy, amount and share of household income spent on gasoline, and household expenditures on public transportation and taxis. MITRAM predicts reactions to sustained fuel price changes for up to 10 years after the change.
Stochastic models of intracellular transport
NASA Astrophysics Data System (ADS)
Bressloff, Paul C.; Newby, Jay M.
2013-01-01
The interior of a living cell is a crowded, heterogenuous, fluctuating environment. Hence, a major challenge in modeling intracellular transport is to analyze stochastic processes within complex environments. Broadly speaking, there are two basic mechanisms for intracellular transport: passive diffusion and motor-driven active transport. Diffusive transport can be formulated in terms of the motion of an overdamped Brownian particle. On the other hand, active transport requires chemical energy, usually in the form of adenosine triphosphate hydrolysis, and can be direction specific, allowing biomolecules to be transported long distances; this is particularly important in neurons due to their complex geometry. In this review a wide range of analytical methods and models of intracellular transport is presented. In the case of diffusive transport, narrow escape problems, diffusion to a small target, confined and single-file diffusion, homogenization theory, and fractional diffusion are considered. In the case of active transport, Brownian ratchets, random walk models, exclusion processes, random intermittent search processes, quasi-steady-state reduction methods, and mean-field approximations are considered. Applications include receptor trafficking, axonal transport, membrane diffusion, nuclear transport, protein-DNA interactions, virus trafficking, and the self-organization of subcellular structures.
NASA Astrophysics Data System (ADS)
Schuetz, Tobias; Lange, Jens; Weiler, Markus
2010-05-01
Constructed wetlands in agricultural headwater catchments may serve as simple treatment systems to improve retention and mitigation of agricultural non-point-source pollution. To calculate and predict retention capacities of 6 different constructed wetland systems concerning micro-pollutants, we used a one-dimensional solute transport model to compare the results of a series of multi-tracer experiments. The investigated wetland systems consisted of two surface flow wetlands with permanent through flow, two vegetated ditches, a forest buffer zone and a flood detention pond. Transport behaviour was investigated using different tracers: salt and two differently sorptive fluorescent dyes (Sulphorhodamine B and fluoresceine). The hypothesis that shallow and vegetated systems offer the highest sorption capacity for sorptive but mobile pollutants was tested applying a solute transport model to the observed tracer breakthrough. The transport model OTIS (Runkel, 1998) which includes advection, dispersion and lateral exchange to a transient storage was optimized to observed breakthrough of applied tracers at defined cross-sections along the wetlands. Optimized model parameters include dispersivity, cross-sectional areas of both stream and transient storage, as well as an exchange coefficient. Sorption was included based on the KD value, mass of accessible sediment and a sorption coefficient. We assumed that each measurable cross-section is a combination of dead zones and flowing parts. For three of the wetland systems we could exclude lateral in- and outflows. For the other systems, a quantification of lateral flows was possible. We used the set of conservative tracer data to calculate conservative transport characteristics and cross-sections. Then we applied the calibrated model on the sorptive tracer data only using sorption capacity in the storage zone as a calibration parameter and observed KD values and mass of accessible sediment. The results for the different tracer
On the validity of travel-time based nonlinear bioreactive transport models in steady-state flow
NASA Astrophysics Data System (ADS)
Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A.
2015-04-01
Travel-time based models simplify the description of reactive transport by replacing the spatial coordinates with the groundwater travel time, posing a quasi one-dimensional (1-D) problem and potentially rendering the determination of multidimensional parameter fields unnecessary. While the approach is exact for strictly advective transport in steady-state flow if the reactive properties of the porous medium are uniform, its validity is unclear when local-scale mixing affects the reactive behavior. We compare a two-dimensional (2-D), spatially explicit, bioreactive, advective-dispersive transport model, considered as "virtual truth", with three 1-D travel-time based models which differ in the conceptualization of longitudinal dispersion: (i) neglecting dispersive mixing altogether, (ii) introducing a local-scale longitudinal dispersivity constant in time and space, and (iii) using an effective longitudinal dispersivity that increases linearly with distance. The reactive system considers biodegradation of dissolved organic carbon, which is introduced into a hydraulically heterogeneous domain together with oxygen and nitrate. Aerobic and denitrifying bacteria use the energy of the microbial transformations for growth. We analyze six scenarios differing in the variance of log-hydraulic conductivity and in the inflow boundary conditions (constant versus time-varying concentration). The concentrations of the 1-D models are mapped to the 2-D domain by means of the kinematic (for case i), and mean groundwater age (for cases ii & iii), respectively. The comparison between concentrations of the "virtual truth" and the 1-D approaches indicates extremely good agreement when using an effective, linearly increasing longitudinal dispersivity in the majority of the scenarios, while the other two 1-D approaches reproduce at least the concentration tendencies well. At late times, all 1-D models give valid approximations of two-dimensional transport. We conclude that the
On the validity of travel-time based nonlinear bioreactive transport models in steady-state flow.
Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A
2015-01-01
Travel-time based models simplify the description of reactive transport by replacing the spatial coordinates with the groundwater travel time, posing a quasi one-dimensional (1-D) problem and potentially rendering the determination of multidimensional parameter fields unnecessary. While the approach is exact for strictly advective transport in steady-state flow if the reactive properties of the porous medium are uniform, its validity is unclear when local-scale mixing affects the reactive behavior. We compare a two-dimensional (2-D), spatially explicit, bioreactive, advective-dispersive transport model, considered as "virtual truth", with three 1-D travel-time based models which differ in the conceptualization of longitudinal dispersion: (i) neglecting dispersive mixing altogether, (ii) introducing a local-scale longitudinal dispersivity constant in time and space, and (iii) using an effective longitudinal dispersivity that increases linearly with distance. The reactive system considers biodegradation of dissolved organic carbon, which is introduced into a hydraulically heterogeneous domain together with oxygen and nitrate. Aerobic and denitrifying bacteria use the energy of the microbial transformations for growth. We analyze six scenarios differing in the variance of log-hydraulic conductivity and in the inflow boundary conditions (constant versus time-varying concentration). The concentrations of the 1-D models are mapped to the 2-D domain by means of the kinematic (for case i), and mean groundwater age (for cases ii & iii), respectively. The comparison between concentrations of the "virtual truth" and the 1-D approaches indicates extremely good agreement when using an effective, linearly increasing longitudinal dispersivity in the majority of the scenarios, while the other two 1-D approaches reproduce at least the concentration tendencies well. At late times, all 1-D models give valid approximations of two-dimensional transport. We conclude that the
NASA Astrophysics Data System (ADS)
Bianco, Carlo; Tosco, Tiziana; Sethi, Rajandrea
2016-10-01
Engineered nanoparticles (NPs) in the environment can act both as contaminants, when they are unintentionally released, and as remediation agents when injected on purpose at contaminated sites. In this work two carbon-based NPs are considered, namely CARBO-IRON®, a new material developed for contaminated site remediation, and single layer graphene oxide (SLGO), a potential contaminant of the next future. Understanding and modeling the transport and deposition of such NPs in aquifer systems is a key aspect in both cases, and numerical models capable to simulate NP transport in groundwater in complex 3D scenarios are necessary. To this aim, this work proposes a modeling approach based on modified advection-dispersion-deposition equations accounting for the coupled influence of flow velocity and ionic strength on particle transport. A new modeling tool (MNM3D - Micro and Nanoparticle transport Model in 3D geometries) is presented for the simulation of NPs injection and transport in 3D scenarios. MNM3D is the result of the integration of the numerical code MNMs (Micro and Nanoparticle transport, filtration and clogging Model - Suite) in the well-known transport model RT3D (Clement et al., 1998). The injection in field-like conditions of CARBO-IRON® (20 g/l) amended by CMC (4 g/l) in a 2D vertical tank (0.7 × 1.0 × 0.12 m) was simulated using MNM3D, and compared to experimental results under the same conditions. Column transport tests of SLGO at a concentration (10 mg/l) representative of a possible spill of SLGO-containing waste water were performed at different values of ionic strength (0.1 to 35 mM), evidencing a strong dependence of SLGO transport on IS, and a reversible blocking deposition. The experimental data were fitted using the numerical code MNMs and the ionic strength-dependent transport was up-scaled for a full scale 3D simulation of SLGO release and long-term transport in a heterogeneous aquifer. MNM3D showed to potentially represent a valid tool for
MacKinnon, R.J.; Sullivan, T.M.; Simonson, S.A.; Suen, C.J.
1995-08-01
Performance assessment models typically account for the processes of sorption and dissolution-precipitation by using an empirical distribution coefficient, commonly referred to as K{sub d} that combines the effects of all chemical reactions between solid and aqueous phases. In recent years, however, there has been an increasing awareness that performance assessments based solely on empirically based K{sub d} models may be incomplete, particularly for applications involving radionuclides having sorption and solubility properties that are sensitive to variations in the in-situ chemical environment. To accommodate variations in the in-situ chemical environment, and to assess its impact on radionuclide mobility, it is necessary to model radionuclide release, transport, and chemical processes in a coupled fashion. This modeling has been done and incorporated into the two-dimensional, finite-element, computer code BLT-EC (Breach, Leach, Transport, Equilibrium Chemistry). BLT-EC is capable of predicting container degradation, waste-form leaching, and advective-dispersive, multispecies, solute transport. BLT-EC accounts for retardation directly by modeling the chemical processes of complexation, sorption, dissolution-precipitation, ion-exchange, and oxidation-reduction reactions. In this report we: (1) present a detailed description of the various physical and chemical processes that control the release and migration of radionuclides from shallow land LLW disposal facilities; (2) formulate the mathematical models that represent these processes; (3) outline how these models are incorporated and implemented in BLT-EC; and (4) demonstrate the application of BLT-EC on a set of example problems.
1995-07-07
DUST solves for release and transport of contaminants from containerized wastes. Each container may have unique properties (i.e., time to failure or localized failure, e.g., pitting) and each waste form may have unique release properties. Release from the waste form is limited by one of four physical or chemical restraints: solubility, diffusion, dissolution, and surface wash-off with partitioning. The release from the waste form acts as a source for transport in the advection/dispersion equation. Transportmore » is modeled in one-dimension through the groundwater pathway from subsurface disposal. RNUCL.DAT, database of half-lives, solubility limits, and atomic mass for selected radionuclides, is included in this package.« less
NASA Astrophysics Data System (ADS)
Molinero, J.; Samper, J.; Pedersen, K.; Puigdomenech, I.
2003-12-01
Several countries around the world are considering deep repositories in fractured granitic formations for the final disposal of high-level radioactive waste. Evaluating the long term safety of such repositories requires sound conceptual and numerical models which are being developed from data and knowledge gained from in situ experiments carried out at deep underground laboratories such as that of Žsp” in Sweden. One of the key aspects for performance assessment concerns to groundwater redox conditions because: (a) the presence of oxygen will affect to the corrosion of canisters, (b) possible production of hydrogen sulphide from sulphate reduction will also have a negative effect on these metallic containers, and (c) several long-lived radionuclides are much more soluble and mobile under oxidizing conditions. Several projects have been performed at Žsp” to investigate different aspects of the groundwater redox evolution. The vast amount of in situ-generated information has been used in this work to set up coupled hydrobiogeochemical models. Numerical models account for saturated groundwater flow, solute transport by advection, dispersion and molecular diffusion, geochemical reactions involving both the liquid and solid phases, and microbially-catallyzed processes. For the Žsp” site, modelling results provide quantitative support for the following conclusions. (A) At the operational phase of the repository, shallow fresh groundwater could reach the depth of the underground facility. Shallow groundwaters loose dissolved oxygen during the infiltration through soil layers and then, respiration of dissolved organic matter is induced along the flow paths through the reduction of Fe(III)-bearing minerals of the fracture zones. Microbial anaerobic respiration of DOC provides additional reducing capacity at the depth of the tunnel. (B) After repository closure, atmospheric oxygen will remain trapped within the tunnel. Abiotic consumption of this oxygen has been
Groundwater flow and transport modeling
Konikow, L.F.; Mercer, J.W.
1988-01-01
Deterministic, distributed-parameter, numerical simulation models for analyzing groundwater flow and transport problems have come to be used almost routinely during the past decade. A review of the theoretical basis and practical use of groundwater flow and solute transport models is used to illustrate the state-of-the-art. Because of errors and uncertainty in defining model parameters, models must be calibrated to obtain a best estimate of the parameters. For flow modeling, data generally are sufficient to allow calibration. For solute-transport modeling, lack of data not only limits calibration, but also causes uncertainty in process description. Where data are available, model reliability should be assessed on the basis of sensitivity tests and measures of goodness-of-fit. Some of these concepts are demonstrated by using two case histories. ?? 1988.
NASA Astrophysics Data System (ADS)
Sanz-Prat, Alicia; Lu, Chuanhe; Amos, Richard T.; Finkel, Michael; Blowes, David W.; Cirpka, Olaf A.
2016-09-01
the two types of biomass at late times. Results obtained by mapping the exposure-time based results to the two-dimensional domain are compared with simulations based on the two-dimensional, spatially explicit advection-dispersion-reaction equation. Once quasi-steady state has been reached, we find a good agreement in terms of the chemical-compound concentrations between the two approaches inside the reactive zones, whereas the exposure-time based model is not able to capture reactions occurring in the zones with zero electron-donor release. We conclude that exposure-time models provide good approximations of nonlinear bio-reactive transport when transverse mixing is not the overall controlling process and all reactions are essentially restricted to distinct reactive zones.
Sanz-Prat, Alicia; Lu, Chuanhe; Amos, Richard T; Finkel, Michael; Blowes, David W; Cirpka, Olaf A
2016-09-01
the two types of biomass at late times. Results obtained by mapping the exposure-time based results to the two-dimensional domain are compared with simulations based on the two-dimensional, spatially explicit advection-dispersion-reaction equation. Once quasi-steady state has been reached, we find a good agreement in terms of the chemical-compound concentrations between the two approaches inside the reactive zones, whereas the exposure-time based model is not able to capture reactions occurring in the zones with zero electron-donor release. We conclude that exposure-time models provide good approximations of nonlinear bio-reactive transport when transverse mixing is not the overall controlling process and all reactions are essentially restricted to distinct reactive zones.
NASA Astrophysics Data System (ADS)
Liang, Ching-Ping; Hsu, Shao-Yiu; Chen, Jui-Sheng
2016-09-01
It is recommended that an in-situ infiltration tracer test is considered for simultaneously determining the longitudinal and transverse dispersion coefficients in soil. Analytical solutions have been derived for two-dimensional advective-dispersive transport in a radial geometry in the literature which can be used for interpreting the result of such a tracer test. However, these solutions were developed for a transport domain with an unbounded-radial extent and an infinite thickness of vadose zone which might not be realistically manifested in the actual solute transport during a field infiltration tracer test. Especially, the assumption of infinite thickness of vadose zone should be invalid for infiltration tracer tests conducted in soil with a shallow groundwater table. This paper describes an analytical model for interpreting the results of an infiltration tracer test based on improving the transport domain with a bounded-radial extent and a finite thickness of vadose zone. The analytical model is obtained with the successive application of appropriate integral transforms and their corresponding inverse transforms. A comparison of the newly derived analytical solution against the previous analytical solutions in which two distinct sets of radial extent and thickness of vadose zone are considered is conducted to determine the influence of the radial and exit boundary conditions on the solute transport. The results shows that both the radial and exit boundary conditions substantially affect the trailing segment of the breakthrough curves for a soil medium with large dispersion coefficients. Previous solutions derived for a transport domain with an unbounded-radial and an infinite thickness of vadose zone boundary conditions give lower concentration predictions compared with the proposed solution at late times. Moreover, the differences between two solutions are amplified when the observation positions are near the groundwater table. In addition, we compare our
Sanz-Prat, Alicia; Lu, Chuanhe; Amos, Richard T; Finkel, Michael; Blowes, David W; Cirpka, Olaf A
2016-09-01
the two types of biomass at late times. Results obtained by mapping the exposure-time based results to the two-dimensional domain are compared with simulations based on the two-dimensional, spatially explicit advection-dispersion-reaction equation. Once quasi-steady state has been reached, we find a good agreement in terms of the chemical-compound concentrations between the two approaches inside the reactive zones, whereas the exposure-time based model is not able to capture reactions occurring in the zones with zero electron-donor release. We conclude that exposure-time models provide good approximations of nonlinear bio-reactive transport when transverse mixing is not the overall controlling process and all reactions are essentially restricted to distinct reactive zones. PMID:27343827
Rood, A.S.
1992-03-01
GWSCREEN was developed for assessment of the groundwater pathway from leaching of radioactive and non radioactive substances from surface or buried sources. The code was designed for implementation in the Track 1 and Track 2 assessment of Comprehensive Environmental Response, Compensation and Liability Act (CERCLA) sites identified as low probability hazard at the Idaho National Engineering Laboratory (DOE, 1991). The code calculates the limiting soil concentration such that regulatory contaminant levels in groundwater are not exceeded. The code uses a mass conservation approach to model three processes: Contaminant release from a source volume, contaminant transport in the unsaturated zone, and contaminant transport in the saturated zone. The source model considers the sorptive properties and solubility of the contaminant. Transport in the unsaturated zone is described by a plug flow model. Transport in the saturated zone is calculated with a semi-analytical solution to the advection dispersion equation for transient mass flux input.
Rood, A.S.
1992-03-01
GWSCREEN was developed for assessment of the groundwater pathway from leaching of radioactive and non radioactive substances from surface or buried sources. The code was designed for implementation in the Track 1 and Track 2 assessment of Comprehensive Environmental Response, Compensation and Liability Act (CERCLA) sites identified as low probability hazard at the Idaho National Engineering Laboratory (DOE, 1991). The code calculates the limiting soil concentration such that regulatory contaminant levels in groundwater are not exceeded. The code uses a mass conservation approach to model three processes: Contaminant release from a source volume, contaminant transport in the unsaturated zone, and contaminant transport in the saturated zone. The source model considers the sorptive properties and solubility of the contaminant. Transport in the unsaturated zone is described by a plug flow model. Transport in the saturated zone is calculated with a semi-analytical solution to the advection dispersion equation for transient mass flux input.
NASA Astrophysics Data System (ADS)
Marin, I. S.; Molson, J. W.
2013-05-01
Petroleum hydrocarbons (PHCs) are a major source of groundwater contamination, being a worldwide and well-known problem. Formed by a complex mixture of hundreds of organic compounds (including BTEX - benzene, toluene, ethylbenzene and xylenes), many of which are toxic and persistent in the subsurface and are capable of creating a serious risk to human health. Several remediation technologies can be used to clean-up PHC contamination. In-situ chemical oxidation (ISCO) and intrinsic bioremediation (IBR) are two promising techniques that can be applied in this case. However, the interaction of these processes with the background aquifer geochemistry and the design of an efficient treatment presents a challenge. Here we show the development and application of BIONAPL/Phreeqc, a modeling tool capable of simulating groundwater flow, contaminant transport with coupled biological and geochemical processes in porous or fractured porous media. BIONAPL/Phreeqc is based on the well-tested BIONAPL/3D model, using a powerful finite element simulation engine, capable of simulating non-aqueous phase liquid (NAPL) dissolution, density-dependent advective-dispersive transport, and solving the geochemical and kinetic processes with the library Phreeqc. To validate the model, we compared BIONAPL/Phreeqc with results from the literature for different biodegradation processes and different geometries, with good agreement. We then used the model to simulate the behavior of sodium persulfate (NaS2O8) as an oxidant for BTEX degradation, coupled with sequential biodegradation in a 2D case and to evaluate the effect of inorganic geochemistry reactions. The results show the advantages of a treatment train remediation scheme based on ISCO and IBR. The numerical performance and stability of the integrated BIONAPL/Phreeqc model was also verified.
NASA Astrophysics Data System (ADS)
Wood, M.; Simmons, C. T.; Hutson, J. L.
2004-03-01
In certain hydrogeological situations, density variations occur because of changes in solute concentration, temperature, and pressure of the fluid. These include seawater intrusion, high-level radioactive waste disposal, groundwater contamination, and geothermal energy production. Under certain conditions, when the density of the invading fluid is greater than that of the ambient one, gravitational instabilities or fingers may lead to transport over larger spatial scales and significantly shorter timescales than compared with diffusion alone. This study has two key objectives: (1) to explore how the nature of a breakthrough curve changes as the density of the invading fluid changes and there is a subsequent transition from stable to unstable behavior and (2) to examine the feasibility of using 1-D advection-dispersion fitting models to fit the experimental data as the density of the invading fluid increases. Thirty-six breakthrough curve experiments were carried out in fully saturated, homogeneous sand columns. Results show that an increase in the density of the source solutions leads to breakthrough curves with lower peak concentrations at breakthrough, earlier peak breakthrough pore volume and time, and an increase in positive skewness of the breakthrough curve. Visual experiments conducted in transparent columns confirm that a transition from stable to unstable behavior occurs as the density of the injectant increases and that backward convective reflux in the high-density cases leads to dilution of the trailing edge of the pulse as evidenced by positively skewed breakthrough curves. These mixed convective systems (controlled by both forced and free convection) are characterized by a mixed convective ratio. Parameter estimation using a 1-D advection-dispersion fitting model suggests that unstable plume migration can be fitted with an apparent pore flow velocity and dispersivity at low-density gradients. However, as the density of the injectant increases, it
A study for evaluation of contaminant transport characteristics through fine-grained soil.
Kumar, Sunil; Mukherjee, S N; Ghosh, S; Ray, R
2006-10-01
Transport of soluble toxic substances through porous media lead to some significant geoenvironmental problems, for example, leachate migration from municipal and industrial solid waste resulting from unregulated disposal. Advection, dispersion, diffusion, and decay are reported to be the principal mechanisms in such phenomena. Geotechnical properties of the soil also play a significant role in this deterioration. In the present study, laboratory tests were conducted to formulate an appropriate method for assessment of migration of metal ions, such as nickel, through the soil. Relevant kinetic and process parameters, such as aquifer data, surface area, dielectric constant, pH of zero point charge (pHzpc), and permeability were also studied. One-dimensional mathematical modeling was used to describe the dynamics of the process. The present investigation was carried out at an ash pond site of a thermal power plant situated in West Bengal, India.
Flynn, Raymond; Cornaton, Fabien; Hunkeler, Daniel; Rossi, Pierre
2004-10-01
A column containing four concentric layers of progressively finer-grained glass beads (graded column) was used to study the transport of the bacteriophage T7 in water flowing parallel to layering through a fining-upwards (FU) sedimentary structure. By passing a pulse of T7, and a conservative solute tracer upwards through a column packed with a single bead size (uniform column), the capacity of each bead type to attenuate the bacteriophage was determined. Solute and bacteriophage responses were modelled using an analytical solution to the advection-dispersion equation, with first-order kinetic deposition simulating bacteriophage attenuation. Resulting deposition constants for different flow velocities indicated that filtration theory-determined values differed from experimentally determined values by less than 10%. In contrast, the responses of solute and bacteriophage tracers passing upwards through graded columns could not be reproduced with a single analytical solution. However, a flux-weighted summation of four one-dimensional advective-dispersive analytical terms approximated solute breakthrough curves. The prolonged tailing observed in the resulting curve resembled that typically generated from field-based tracer test data, reflecting the potential importance of textural heterogeneity in the transport of dissolved substances in groundwater. Moreover, bacteriophage deposition terms, determined from filtration theory, reproduced the T7 breakthrough curve once desorption and inactivation on grain surfaces were incorporated. To evaluate the effect of FU sequences on mass transport processes in more detail, bacteriophage passage through sequences resembling those sampled from a FU bed in a fluvioglacial gravel pit were carried out using an analogous approach to that employed in the laboratory. Both solute and bacteriophage breakthrough responses resembled those generated from field-based test data and in the graded column experiments. Comparisons with the results
NASA Astrophysics Data System (ADS)
Flynn, Raymond; Cornaton, Fabien; Hunkeler, Daniel; Rossi, Pierre
2004-10-01
A column containing four concentric layers of progressively finer-grained glass beads (graded column) was used to study the transport of the bacteriophage T7 in water flowing parallel to layering through a fining-upwards (FU) sedimentary structure. By passing a pulse of T7, and a conservative solute tracer upwards through a column packed with a single bead size (uniform column), the capacity of each bead type to attenuate the bacteriophage was determined. Solute and bacteriophage responses were modelled using an analytical solution to the advection-dispersion equation, with first-order kinetic deposition simulating bacteriophage attenuation. Resulting deposition constants for different flow velocities indicated that filtration theory-determined values differed from experimentally determined values by less than 10%. In contrast, the responses of solute and bacteriophage tracers passing upwards through graded columns could not be reproduced with a single analytical solution. However, a flux-weighted summation of four one-dimensional advective-dispersive analytical terms approximated solute breakthrough curves. The prolonged tailing observed in the resulting curve resembled that typically generated from field-based tracer test data, reflecting the potential importance of textural heterogeneity in the transport of dissolved substances in groundwater. Moreover, bacteriophage deposition terms, determined from filtration theory, reproduced the T7 breakthrough curve once desorption and inactivation on grain surfaces were incorporated. To evaluate the effect of FU sequences on mass transport processes in more detail, bacteriophage passage through sequences resembling those sampled from a FU bed in a fluvioglacial gravel pit were carried out using an analogous approach to that employed in the laboratory. Both solute and bacteriophage breakthrough responses resembled those generated from field-based test data and in the graded column experiments. Comparisons with the results
Technology Transfer Automated Retrieval System (TEKTRAN)
Most analytical solutions available for the equations governing the advective-dispersive transport of multiple solutes undergoing sequential first-order decay reactions have been developed for infinite or semi-infinite spatial domains and steady-state boundary conditions. In this work we present an ...
NASA Astrophysics Data System (ADS)
Viet Dung, Nguyen; Van Manh, Nguyen; Merz, Bruno; Apel, Heiko
2014-05-01
An advection-dispersive (AD) module for cohesive sediment transport modelling is built up based on a quasi-2D hydrodynamic model (HD) for the whole Mekong Delta which has been recently developed by Dung et al. (2011) using the modelling software DHI MIKE 11. As parameter uncertainty is one main epistemic uncertainty source of modelling work, it needs to be reduced via a calibration-validation process in order to improve the modelling skill of the simulation tool. In this large scale two-component (HD-AD) model, many parameters need to be properly estimated. These parameters include the flow resistance coefficient (Manning's roughness coefficient), longitudinal dispersion coefficient, the free settling velocity and the critical shear stress for deposition. It should be noted that they are spatially distributed over the modelling domain which consists of more than 4000 branches and 26000 computational nodes used to model real channels and floodplains for the vast area in the Mekong Delta. We aim at developing a suitable framework for optimizing these parameters automatically. As the model included a real 1D illustration of river and channel networks and quasi-2D presentation of floodplains being able to represent both main flow and inundation processes, the calibration is, hence, seen from a multi-objective viewpoint using in parallel high-temporal, low-spatial resolution data (gauge data) and low-temporal, high spatial resolution data (remote sensing data). The calibration (and validation) data utilized in this study comprise of gauged time series data along the main channel (water level, flow discharge and suspended sediment concentration), satellite-based flood extent maps and monitored sedimentation deposition rates in several locations. In total, six objective functions as calibration criteria are defined based on these data. Learning from the feature that AD module can be simulated using finer computational time step after HD results are computed, we propose to
Methods for testing transport models
Singer, C.; Cox, D.
1991-11-14
Substantial progress has been made over the past year on six aspects of the work supported by this grant. As a result, we have in hand for the first time a fairly complete set of transport models and improved statistical methods for testing them against large databases. We also have initial results of such tests. These results indicate that careful application of presently available transport theories can reasonably well produce a remarkably wide variety of tokamak data.
Modeling the fate of copper discharged to San Francisco Bay
Chen, C.W.; Leva, D.; Olivieri, A.
1996-10-01
An existing two-dimensional estuary model was modified to incorporate processes important to the transport and fate of copper in San Francisco Bay. These processes include advection, dispersion, partitioning with suspended particles, settling, and resuspension of adsorbed copper. A systematic calibration of these processes was made. The simulated advection was first shown to match tidal stages, time lag of slack waters, and currents. The model`s dispersion was then calibrated by matching observed total dissolved solids. Finally, the model was calibrated to match total suspended solids, total copper, dissolved copper, and sediment copper. The model simulated the recently observed copper concentration in the bay under current point and nonpoint source loadings. The model predicted that a reduction of copper load in winter storm-water runoff would lower copper concentration in the summer.
NASA Astrophysics Data System (ADS)
Dogan Diker, Mine
Aquifers are the primary sources of clean drinking water. Pollution in aquifers is one of the most challenging and important environmental problems. It is not only extremely complex to map but also difficult to remediate. Flow and transport of water and pollutants in porous media requires detailed characterization of the properties of the media. The main property which controls the flow and transport is hydraulic conductivity (K), which can be defined as the ability of the media to let the water flow through. Intensive studies to map the distribution of hydraulic conductivity are necessary to model the plume migration. Conventional in-situ aquifer characterization techniques are invasive and lack the necessary high resolution. Therefore, novel methods are required to improve the methods to monitor and simulate the flow and transport through aquifers. This study introduces a combination of novel techniques to provide the necessary information related to porous media. The proposed method was tested at a highly heterogeneous site called the Macro Dispersion Experiment (MADE) site in Mississippi. The MADE site is a very well studied site where several large scale tracer tests were conducted in the 1980s and 1990s. The tracers used for these tests were monitored using more than 300 multi-level sampler (MLS) wells. Concentration measurements showed that the majority of the mass stayed near the injection area, whereas minute concentrations were measured further down-gradient. This behavior is significantly different from the simulations created using models based on the Advection-Dispersion Equation (ADE). This behavior and the inability to explain this using most models has led to a major debate in the hydrologic science community. The hypothesis of this study is that the ADE based models can reproduce simulations of the measured transport when the models are parameterized with sufficient high-resolution hydraulic conductivity data. Two novel high resolution
Mathematical modeling of kidney transport.
Layton, Anita T
2013-01-01
In addition to metabolic waste and toxin excretion, the kidney also plays an indispensable role in regulating the balance of water, electrolytes, nitrogen, and acid-base. In this review, we describe representative mathematical models that have been developed to better understand kidney physiology and pathophysiology, including the regulation of glomerular filtration, the regulation of renal blood flow by means of the tubuloglomerular feedback mechanisms and of the myogenic mechanism, the urine concentrating mechanism, epithelial transport, and regulation of renal oxygen transport. We discuss the extent to which these modeling efforts have expanded our understanding of renal function in both health and disease.
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.
NASA Astrophysics Data System (ADS)
Botter, Gianluca; Benettin, Paolo; Rinaldo, Andrea
2015-04-01
Advection-dispersion equations have been extensively used to model flow and transport processes through heterogeneous media like hillslopes and groundwater systems. Therein, the spreading of solute plumes and the shape of the breakthrough curve is known to be controlled by the macrodispersion coefficient, which embeds the underlying heterogeneity of velocities and flowpaths. On a nearly parallel track, the use of travel time distributions (TTDs) has become increasingly widespread in catchment hydrology, to establish a formal linkage between input and output chemographs through suitable transfer functions. Recent theoretical advances and real-world applications have shown that the structure of travel time distributions in time variable flow systems like watersheds is strongly related to the time variability of the water storage and input/output fluxes. The dynamical structure of TTDs has been proved to be effectively parametrized through suitable StorAge Selection (SAS) functions, that express in a spatially integrated fashion how the set of ages available within a control volume are selected and removed by the output fluxes. In this contribution, we analyze the relationship between Advection-Dispersion Models and StorAge Selection Functions, with examples for one-dimensional transport in a finite domain with constant convection and dispersion coefficient. Our results show that when the dispersion is high (say, Pe < 10), the distribution of ages leaving the system through the control plane is similar to the distribution of ages available within the storage, thereby leading to uniform SAS functions (random sampling). Implications for the interpretation and the prediction of the chemical response of rivers are discussed through the application of the SAS functions to model solute circulation in highly monitored watersheds belonging to diverse regions of the world. We suggest that the use of Storage Selection functions in different fields of hydrology may bring
WASP TRANSPORT MODELING AND WASP ECOLOGICAL MODELING
A combination of lectures, demonstrations, and hands-on excercises will be used to introduce pollutant transport modeling with the U.S. EPA's general water quality model, WASP (Water Quality Analysis Simulation Program). WASP features include a user-friendly Windows-based interfa...
A practical Lagrangian transport model
Jobson, Harvey E.
1980-01-01
An unconditionally stable and practical transport model for use in upland streams and rivers has been developed and verified. Basing the model on the Lagrangian, rather than the Eulerian, reference frame greatly reduces the numerical problems associated with solving the advective terms of the convective-diffusion equation. The model contains almost no numerical dispersion, is conceptually simple, and is relatively easy to code. Model results closely simulated dye concentrations measured in the Chattahoochee River near Atlanta, Ga. under highly unsteady flow conditions. (USGS)
Long-Term Transport of Cryptosporidium Parvum
NASA Astrophysics Data System (ADS)
Andrea, C.; Harter, T.; Hou, L.; Atwill, E. R.; Packman, A.; Woodrow-Mumford, K.; Maldonado, S.
2005-12-01
The protozoan pathogen Cryptosporidium parvum is a leading cause of waterborne disease. Subsurface transport and filtration in natural and artificial porous media are important components of the environmental pathway of this pathogen. It has been shown that the oocysts of C. parvum show distinct colloidal properties. We conducted a series of laboratory studies on sand columns (column length: 10 cm - 60 cm, flow rates: 0.7 m/d - 30 m/d, ionic strength: 0.01 - 100 mM, filter grain size: 0.2 - 2 mm, various solution chemistry). Breakthrough curves were measured over relatively long time-periods (hundreds to thousands of pore volumes). We show that classic colloid filtration theory is a reasonable tool for predicting the initial breakthrough, but it is inadequate to explain the significant tailing observed in the breakthrough of C. parvum oocyst through sand columns. We discuss the application of the Continuous Time Random Walk approach to account for the strong tailing that was observed in our experiments. The CTRW is generalized transport modeling framework, which includes the classic advection-dispersion equation (ADE), the fractional ADE, and the multi-rate mass transfer model as special cases. Within this conceptual framework, it is possible to distinguish between the contributions of pore-scale geometrical (physical) disorder and of pore-scale physico-chemical heterogeneities (e.g., of the filtration, sorption, desorption processes) to the transport of C. parvum oocysts.
Modeling axisymmetric flow and transport.
Langevin, Christian D
2008-01-01
Unmodified versions of common computer programs such as MODFLOW, MT3DMS, and SEAWAT that use Cartesian geometry can accurately simulate axially symmetric ground water flow and solute transport. Axisymmetric flow and transport are simulated by adjusting several input parameters to account for the increase in flow area with radial distance from the injection or extraction well. Logarithmic weighting of interblock transmissivity, a standard option in MODFLOW, can be used for axisymmetric models to represent the linear change in hydraulic conductance within a single finite-difference cell. Results from three test problems (ground water extraction, an aquifer push-pull test, and upconing of saline water into an extraction well) show good agreement with analytical solutions or with results from other numerical models designed specifically to simulate the axisymmetric geometry. Axisymmetric models are not commonly used but can offer an efficient alternative to full three-dimensional models, provided the assumption of axial symmetry can be justified. For the upconing problem, the axisymmetric model was more than 1000 times faster than an equivalent three-dimensional model. Computational gains with the axisymmetric models may be useful for quickly determining appropriate levels of grid resolution for three-dimensional models and for estimating aquifer parameters from field tests. PMID:18384599
Modeling axisymmetric flow and transport
Langevin, C.D.
2008-01-01
Unmodified versions of common computer programs such as MODFLOW, MT3DMS, and SEAWAT that use Cartesian geometry can accurately simulate axially symmetric ground water flow and solute transport. Axisymmetric flow and transport are simulated by adjusting several input parameters to account for the increase in flow area with radial distance from the injection or extraction well. Logarithmic weighting of interblock transmissivity, a standard option in MODFLOW, can be used for axisymmetric models to represent the linear change in hydraulic conductance within a single finite-difference cell. Results from three test problems (ground water extraction, an aquifer push-pull test, and upconing of saline water into an extraction well) show good agreement with analytical solutions or with results from other numerical models designed specifically to simulate the axisymmetric geometry. Axisymmetric models are not commonly used but can offer an efficient alternative to full three-dimensional models, provided the assumption of axial symmetry can be justified. For the upconing problem, the axisymmetric model was more than 1000 times faster than an equivalent three-dimensional model. Computational gains with the axisymmetric models may be useful for quickly determining appropriate levels of grid resolution for three-dimensional models and for estimating aquifer parameters from field tests.
Modeling anomalous radial transport in kinetic transport codes
NASA Astrophysics Data System (ADS)
Bodi, K.; Krasheninnikov, S. I.; Cohen, R. H.; Rognlien, T. D.
2009-11-01
Anomalous transport is typically the dominant component of the radial transport in magnetically confined plasmas, where the physical origin of this transport is believed to be plasma turbulence. A model is presented for anomalous transport that can be used in continuum kinetic edge codes like TEMPEST, NEO and the next-generation code being developed by the Edge Simulation Laboratory. The model can also be adapted to particle-based codes. It is demonstrated that the model with a velocity-dependent diffusion and convection terms can match a diagonal gradient-driven transport matrix as found in contemporary fluid codes, but can also include off-diagonal effects. The anomalous transport model is also combined with particle drifts and a particle/energy-conserving Krook collision operator to study possible synergistic effects with neoclassical transport. For the latter study, a velocity-independent anomalous diffusion coefficient is used to mimic the effect of long-wavelength ExB turbulence.
Wehrer, Markus; Jaesche, Philipp; Totsche, Kai Uwe
2012-09-01
A quantitative knowledge of the fate of deicing chemicals in the subsurface can be provided by joint analysis of lab experiments with numerical simulation models. In the present study, published experimental data of microbial degradation of the deicing chemical propylene glycol (PG) under flow conditions in soil columns were simulated inversely to receive the parameters of degradation. We evaluated different scenarios of an advection-dispersion model including different terms for degradation, such as zero order, first order and inclusion of a growing and decaying biomass for their ability to explain the data. The general break-through behavior of propylene glycol in soil columns can be simulated well using a coupled model of solute transport and degradation with growth and decay of biomass. The susceptibility of the model to non-unique solutions was investigated using systematical forward and inverse simulations. We found that the model tends to equifinal solutions under certain conditions. PMID:22609860
Modeling hydrogen transport by dislocations
NASA Astrophysics Data System (ADS)
Dadfarnia, Mohsen; Martin, May L.; Nagao, Akihide; Sofronis, Petros; Robertson, Ian M.
2015-05-01
Recent experimental studies of the microstructure beneath fracture surfaces of specimens fractured in the presence of high concentrations of hydrogen suggest that the dislocation structure and hydrogen transported by mobile dislocations play important roles in establishing the local conditions that promote failure. The experiments demonstrate that hydrogen is responsible for the copious plasticity in large volumes of material before the onset of fracture and further afield from a crack tip. A revised model for hydrogen transport that accounts for hydrogen carried by dislocations along with stress driven diffusion and trapping at other microstructural defects is proposed. With the use of this new model, numerical simulation results for transient hydrogen profiles in the neighborhood of a crack tip are presented. Based on hydrogen-enhanced dislocation mobility and density, the results indicate that dislocation transport can contribute to the elevation of the local hydrogen concentrations ahead of the crack to levels above those predicted by the classical diffusion model and to distributions that extend farther afield.
18 Years Later: Revisiting a Groundwater Model of the Cambric Site at NTS
NASA Astrophysics Data System (ADS)
Considine, E. J.; Wheatcraft, S. W.; Meerschaert, M. M.
2004-12-01
Since its advent in 1974, the Radionuclide Migration Project at the Nevada Test Site has spawned several interesting groundwater modeling ventures. Of interest to this research is the Cambric detonation site, where a tracer test was conducted from 1975 to 1991. Burbey and Wheatcraft (1986) built a groundwater/transport model of the Cambric site and at the time of calibration had achieved a good match to the measured data. Since then the predicted concentrations have diverged from the measured concentrations, which exhibit classic heavy-tailed behavior. It has been hypothesized that the Fractional Advection Dispersion Equation (FADE) will better predict these late-time high concentrations; this research will apply the FADE to the Cambric problem and aims to reach a more complete understanding of the physical significance of the coefficients contained in the FADE. We first built a preliminary groundwater model, employing the traditional Advection Dispersion Equation, in the hopes of duplicating Burbey's predicted concentrations. Burbey used the Deep Well Disposal Model, whereas this investigation used MODFLOW and MT3D. While the new model has produced a breakthrough curve fitting the peak concentration, it too fails to produce the heavy tail seen in the measured data. Also of concern is the nonuniqueness of the new model's solution; the best-fit breakthrough curve can be produced by changing either one of at least two parameters. We believe that both of these shortcomings (under predicted late-time concentrations and non-uniqueness) may be resolved by using the FADE. Not only does fractional theory permit heavy tails, but also it effectively replaces aquifer heterogeneity with fractional derivatives, thereby reducing the probability of a nonunique solution. Future work includes modeling the Cambric problem with Tadjeran and Meerschaert's numerical, fractional, radial-flow transport code (2003) and evaluating the code's applicability to varied flow and transport
Magee, B.R.; Lion, L.W.; Lemley, A.T. )
1991-02-01
The retardation factor (R) of phenanthrene in a sand column was reduced by an average factor of 1.8 in the presence of dissolved organic matter (DOM) derived from soil, suggesting that a phenanthrene-DOM complex enhanced the transport of phenanthrene. Distribution coefficients (K{sub d}'s) were determined in batch and column studies for combinations of phenanthrene and DOM with sand. The retardation factor in the advective-dispersive transport equation was modified to reflect the pressure of a carrier by incorporating both the retardation and pore exclusion of the carrier itself. The best prediction of phenanthrene transport in the presence of DOM was provided by modeling the retardation by using two K{sub d}'s derived from column experiments of DOM alone and phenanthrene alone, along with the K{sub d} for phenanthrene binding to DOM. Sensitivity analyses indicated that the critical model parameters are the distribution coefficients for the hydrophobic pollutant binding to the stationary phase and binding to the carrier, as well as the carrier concentration.
Quasi 3D modeling of water flow and solute transport in vadose zone and groundwater
NASA Astrophysics Data System (ADS)
Yakirevich, A.; Kuznetsov, M.; Weisbrod, N.; Pachepsky, Y. A.
2013-12-01
The complexity of subsurface flow systems calls for a variety of concepts leading to the multiplicity of simplified flow models. One commonly used simplification is based on the assumption that lateral flow and transport in unsaturated zone is insignificant unless the capillary fringe is involved. In such cases the flow and transport in the unsaturated zone above groundwater level can be simulated as a 1D phenomenon, whereas through groundwater they are viewed as 2D or 3D phenomena. A new approach for a numerical scheme for 3D variably saturated flow and transport is presented. A Quasi-3D approach allows representing flow in the 'vadose zone - aquifer' system by a series of 1D Richards' equations solved in variably-saturated zone and by 3D-saturated flow equation in groundwater (modified MODFLOW code). The 1D and 3D equations are coupled at the phreatic surface in a way that aquifer replenishment is calculated using the Richards' equation, and solving for the moving water table does not require definition of the specific yield parameter. The 3D advection-dispersion equation is solved in the entire domain by the MT3D code. Using implicit finite differences approximation to couple processes in the vadose zone and groundwater provides mass conservation and increase of computational efficiency. The above model was applied to simulate the impact of irrigation on groundwater salinity in the Alto Piura aquifer (Northern Peru). Studies on changing groundwater quality in arid and semi-arid lands show that irrigation return flow is one of the major factors contributing to aquifer salinization. Existing mathematical models do not account explicitly for the solute recycling during irrigation on a daily scale. Recycling occurs throughout the unsaturated and saturated zones, as function of the solute mass extracted from pumping wells. Salt concentration in irrigation water is calculated at each time step as a function of concentration of both surface water and groundwater
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.
Transport Properties for Combustion Modeling
Brown, N.J.; Bastein, L.; Price, P.N.
2010-02-19
This review examines current approximations and approaches that underlie the evaluation of transport properties for combustion modeling applications. Discussed in the review are: the intermolecular potential and its descriptive molecular parameters; various approaches to evaluating collision integrals; supporting data required for the evaluation of transport properties; commonly used computer programs for predicting transport properties; the quality of experimental measurements and their importance for validating or rejecting approximations to property estimation; the interpretation of corresponding states; combination rules that yield pair molecular potential parameters for unlike species from like species parameters; and mixture approximations. The insensitivity of transport properties to intermolecular forces is noted, especially the non-uniqueness of the supporting potential parameters. Viscosity experiments of pure substances and binary mixtures measured post 1970 are used to evaluate a number of approximations; the intermediate temperature range 1 < T* < 10, where T* is kT/{var_epsilon}, is emphasized since this is where rich data sets are available. When suitable potential parameters are used, errors in transport property predictions for pure substances and binary mixtures are less than 5 %, when they are calculated using the approaches of Kee et al.; Mason, Kestin, and Uribe; Paul and Warnatz; or Ern and Giovangigli. Recommendations stemming from the review include (1) revisiting the supporting data required by the various computational approaches, and updating the data sets with accurate potential parameters, dipole moments, and polarizabilities; (2) characterizing the range of parameter space over which the fit to experimental data is good, rather than the current practice of reporting only the parameter set that best fits the data; (3) looking for improved combining rules, since existing rules were found to under-predict the viscosity in most cases; (4
Long-term tritium transport through field-scale compacted soil liner
Toupiol, C.; Willingham, T.W.; Valocchi, A.J.; Werth, C.J.; Krapac, I.G.; Stark, T.D.; Daniel, D.E.
2002-01-01
A 13-year study of tritium transport through a field-scale earthen liner was conducted by the Illinois State Geological Survey to determine the long-term performance of compacted soil liners in limiting chemical transport. Two field-sampling procedures (pressure-vacuum lysimeter and core sampling) were used to determine the vertical tritium concentration profiles at different times and locations within the liner. Profiles determined by the two methods were similar and consistent. Analyses of the concentration profiles showed that the tritium concentration was relatively uniformly distributed horizontally at each sampling depth within the liner and thus there was no apparent preferential transport. A simple one-dimensional analytical solution to the advective-dispersive solute transport equation was used to model tritium transport through the liner. Modeling results showed that diffusion was the dominant contaminant transport mechanism. The measured tritium concentration profiles were accurately modeled with an effective diffusion coefficient of 6 ?? 10-4 mm2/s, which is in the middle of the range of values reported in the literature.
Description and Verification of a Novel Flow and Transport Model for Silicate-Gel Emplacement
NASA Astrophysics Data System (ADS)
Walther, M.; Solpuker, U.; Böttcher, N.; Kolditz, O.; Liedl, R.; Schwartz, F. W.
2013-12-01
Remediation of contamination is one of the basic tasks associated with groundwater management. While many different methods exist to reduce contaminant mass in situ, there is still a need for research on new approaches to significantly speed-up decontamination and to lower costs. Solpuker et al. (2012) describe flow-tank experiments that utilize dense, viscous silicate solutions to aid in the remediation process. The unique silicate solutions exhibit density-dependent flow and rapid gelation after some time that can be altered by adjusting the solute's composition. Based on the experiments, a novel approach was developed to simulate the behaviour of the rapidly gelating solute. The approach was implenented in the open-source software package OpenGeoSys (Kolditz et al. 2012). Specifically, the method involves simulating two mass transport processes: one is related to the density-dependent flow, while the other does not alter the fluid density but is designed to provide a first order decay process. While both concentrations are subject to standard mass transport processes (i.e. advection, dispersion, diffusion), the difference in the two concentrations yields information on the residence time of the injected solute. This information can be used to calculate the fluid viscosity and the appropriate change in fluid properties when gelation takes place. As with all models that involve the implementation of ';new' physics, it is crucial to verify the ability of the code to rigorously reproduce the vital processes that describe the movement of fluids and solutes. This step is particularly important here because such a density-dependent, viscosity-changing flow and transport process poses unique requirements in terms of stability for the numerical code. Therefore, our theoretical approach was verified successfully against the experimental data for three different gelation behaviors. Comparison of both, laboratory and numerical results, show that the key processes can be
Modeling energy transport in nanostructures
NASA Astrophysics Data System (ADS)
Pattamatta, Arvind
Heat transfer in nanostructures differ significantly from that in the bulk materials since the characteristic length scales associated with heat carriers, i.e., the mean free path and the wavelength, are comparable to the characteristic length of the nanostructures. Nanostructure materials hold the promise of novel phenomena, properties, and functions in the areas of thermal management and energy conversion. Example of thermal management in micro/nano electronic devices is the use of efficient nanostructured materials to alleviate 'hot spots' in integrated circuits. Examples in the manipulation of heat flow and energy conversion include nanostructures for thermoelectric energy conversion, thermophotovoltaic power generation, and data storage. One of the major challenges in Metal-Oxide Field Effect Transistor (MOSFET) devices is to study the 'hot spot' generation by accurately modeling the carrier-optical phonon-acoustic phonon interactions. Prediction of hotspot temperature and position in MOSFET devices is necessary for improving thermal design and reliability of micro/nano electronic devices. Thermoelectric properties are among the properties that may drastically change at nanoscale. The efficiency of thermoelectric energy conversion in a material is measured by a non-dimensional figure of merit (ZT) defined as, ZT = sigmaS2T/k where sigma is the electrical conductivity, S is the Seebeck coefficient, T is the temperature, and k is the thermal conductivity. During the last decade, advances have been made in increasing ZT using nanostructures. Three important topics are studied with respect to energy transport in nanostructure materials for micro/nano electronic and thermoelectric applications; (1) the role of nanocomposites in improving the thermal efficiency of thermoelectric devices, (2) the interfacial thermal resistance for the semiconductor/metal contacts in thermoelectric devices and for metallic interconnects in micro/nano electronic devices, (3) the
MODELING CONTAMINANT TRANSPORT THROUGH SUBSURFACE SYSTEMS
Modeling of contaminant transport through soil to groundwater to a receptor requires that consideration be given to the many processes which control the transport and fate of chemical constituents in the subsurface environment. These processes include volatilization, degradation,...
NASA Astrophysics Data System (ADS)
Sittig, S.; Vrugt, J. A.; Kasteel, R.; Groeneweg, J.; Vereecken, H.
2011-12-01
Persistent antibiotics in the soil potentially contaminate the groundwater and affect the quality of drinking water. To improve our understanding of antibiotic transport in soils, we performed laboratory transport experiments in soil columns under constant irrigation conditions with repeated applications of chloride and radio-labeled SDZ. The tracers were incorporated in the first centimeter, either with pig manure or with solution. Breakthrough curves and concentration profiles of the parent compound and the main transformation products were measured. The goal is to describe the observed nonlinear and kinetic transport behavior of SDZ. Our analysis starts with synthetic transport data for the given laboratory flow conditions for tracers which exhibit increasingly complex interactions with the solid phase. This first step is necessary to benchmark our inverse modeling approach for ideal situations. Then we analyze the transport behavior using the column experiments in the laboratory. Our analysis uses a Markov chain Monte Carlo sampler (Differential Evolution Adaptive Metropolis algorithm, DREAM) to efficiently search the parameter space of an advective-dispersion model. Sorption of the antibiotics to the soil was described using a model regarding reversible as well as irreversible sorption. This presentation will discuss our initial findings. We will present the data of our laboratory experiments along with an analysis of parameter uncertainty.
Cholesterol transport in model membranes
NASA Astrophysics Data System (ADS)
Garg, Sumit; Porcar, Lionel; Butler, Paul; Perez-Salas, Ursula
2010-03-01
Physiological processes distribute cholesterol unevenly within the cell. The levels of cholesterol are maintained by intracellular transport and a disruption in the cell's ability to keep these normal levels will lead to disease. Exchange rates of cholesterol are generally studied in model systems using labeled lipid vesicles. Initially donor vesicles have all the cholesterol and acceptor vesicles are devoid of it. They are mixed and after some time the vesicles are separated and cholesterol is traced in each vesicle. The studies performed up to date have significant scatter indicating that the methodologies are not consistent. The present work shows in-situ Time-Resolved SANS studies of cholesterol exchange rates in unsaturated PC lipid vesicles. Molecular dynamics simulations were done to investigate the energetic and kinetic behavior of cholesterol in this system. This synergistic approach will provide insight into our efforts to understand cholesterol traffic.
NASA Astrophysics Data System (ADS)
Ciriello, V.; Guadagnini, A.; Di Federico, V.; Edery, Y.; Berkowitz, B.
2013-12-01
We illustrate a general strategy to (a) calibrate the parameters embedded in competing mathematical models employed to interpret laboratory scale tracer experiments in porous media, (b) rank these alternative models, and (c) estimate the relative degree of likelihood of each model through a posterior probability weight. As an example of application, we consider the interpretation of the conservative and reactive transport experiments of Gramling et al. [2002]. For the interpretation of the conservative experiment three competitive one-dimensional models, i.e., (i) the advection-dispersion equation, (ii) a double porosity formulation, and (iii) the Continuous Time Random Walk are selected. The reactive transport experiment is analyzed by comparing (i) a formulation of the advection-dispersion reaction equation, and (ii) the Continuous Time Random Walk. The methodological framework is based on the joint use of global sensitivity analysis and model discrimination criteria and is fully consistent with Maximum Likelihood methods which are typically employed for groundwater flow and transport model calibration. Global sensitivity analysis is performed via the Polynomial Chaos Expansion approach, providing a minimum set of observations corresponding to the most sensitive (space-time) locations for each of a suite of selected transport formulations. This is accomplished by considering model calibration parameters as sources of uncertainty and treating them as independent random variables. Quantification of the most sensitive locations has strong implications for experiment design, while global sensitivity analysis allows identification of the relative importance of the parameters involved in model calibration practice. Model quality criteria are then employed to assess the capability of each model to approximate its most sensitive observations. Validation against the entire available dataset allows testing of the predictive performance of each selected model. Contrasting
NASA Astrophysics Data System (ADS)
Gandhi, Rahul K.; Hopkins, Gary D.; Goltz, Mark N.; Gorelick, Steven M.; McCarty, Perry L.
2002-04-01
We present an analysis of an extensively monitored full-scale field demonstration of in situ treatment of trichloroethylene (TCE) contamination by aerobic cometabolic biodegradation. The demonstration was conducted at Edwards Air Force Base in southern California. There are two TCE-contaminated aquifers at the site, separated from one another by a clay aquitard. The treatment system consisted of two recirculating wells located 10 m apart. Each well was screened in both of the contaminated aquifers. Toluene, oxygen, and hydrogen peroxide were added to the water in both wells. At one well, water was pumped from the upper aquifer to the lower aquifer. In the other well, pumping was from the lower to the upper aquifer. This resulted in a ``conveyor belt'' flow system with recirculation between the two aquifers. The treatment system was successfully operated for a 410 day period. We explore how well a finite element reactive transport model can describe the key processes in an engineered field system. Our model simulates TCE, toluene, oxygen, hydrogen peroxide, and microbial growth/death. Simulated processes include advective-dispersive transport, biodegradation, the inhibitory effect of hydrogen peroxide on biomass growth, and oxygen degassing. Several parameter values were fixed to laboratory values or values from previous modeling studies. The remaining six parameter values were obtained by calibrating the model to 7213 TCE concentration data and 6997 dissolved oxygen concentration data collected during the demonstration using a simulation-regression procedure. In this complex flow field involving reactive transport, TCE and dissolved oxygen concentration histories are matched very well by the calibrated model. Both simulated and observed toluene concentrations display similar high-frequency oscillations due to pulsed toluene injection approximately one half hour during each 8 hour period. Simulation results indicate that over the course of the demonstration, 6.9 kg
Stochastic analysis of a field-scale unsaturated transport experiment
NASA Astrophysics Data System (ADS)
Severino, G.; Comegna, A.; Coppola, A.; Sommella, A.; Santini, A.
2010-10-01
Modelling of field-scale transport of chemicals is of deep interest to public as well as private sectors, and it represents an area of active theoretical research in many environmentally-based disciplines. However, the experimental data needed to validate field-scale transport models are very limited due to the numerous logistic difficulties that one faces out. In the present paper, the migration of a tracer (Cl -) was monitored during its movement in the unsaturated zone beneath the surface of 8 m × 50 m sandy soil. Under flux-controlled, steady-state water flow ( Jw = 10 mm/day) was achieved by bidaily sprinkler irrigation. A pulse of 105 g/m 2 KCl was applied uniformly to the surface, and subsequently leached downward by the same (chloride-free) flux Jw over the successive two months. Chloride concentration monitoring was carried out in seven measurement campaigns (each one corresponding to a given time) along seven (parallel) transects. The mass recovery was near 100%, therefore underlining the very good-quality of the concentration data-set. The chloride concentrations are used to test two field-scale models of unsaturated transport: (i) the Advection-Dispersion Equation (ADE), which models transport far from the zone of solute entry, and (ii) the Stochastic- Convective Log- normal (CLT) transfer function model, which instead accounts for transport near the release zone. Both the models provided an excellent representation of the solute spreading at z > 0.45 m (being z = 0.45 m the calibration depth). As a consequence, by the depth z ≈ 50 cm one can regard transport as Fickian. The ADE model dramatically underestimates solute spreading at shallow depths. This is due to the boundary effects which are not captured by the ADE. The CLT model appears to be a more robust tool to mimic transport at every depth.
Incorporating Super-Diffusion due to Sub-Grid Heterogeneity to Capture Non-Fickian Transport.
Baeumer, Boris; Zhang, Yong; Schumer, Rina
2015-01-01
Numerical transport models based on the advection-dispersion equation (ADE) are built on the assumption that sub-grid cell transport is Fickian such that dispersive spreading around the average velocity is symmetric and without significant tailing on the front edge of a solute plume. However, anomalous diffusion in the form of super-diffusion due to preferential pathways in an aquifer has been observed in field data, challenging the assumption of Fickian dispersion at the local scale. This study develops a fully Lagrangian method to simulate sub-grid super-diffusion in a multidimensional regional-scale transport model by using a recent mathematical model allowing super-diffusion along the flow direction given by the regional model. Here, the time randomizing procedure known as subordination is applied to flow field output from MODFLOW simulations. Numerical tests check the applicability of the novel method in mapping regional-scale super-diffusive transport conditioned on local properties of multidimensional heterogeneous media.
Bunsri, Thidarat; Sivakumar, Muttucumaru; Hagare, Dharmappa
2008-01-01
The lack of drinking water was one of the hot environmental issues that focused on the contaminants released from the failure of sanitary systems. Organic carbon and nitrate compounds were concerned since they represented a potential risk to human health and environment. Mathematical modelling was an effective tool for understanding and estimating the fate and transport of contaminants. An organic carbon and nitrate compounds transport model was developed using the mass balance concept. Richards and multiplicative Monod equations supported the estimating of advection-dispersion transport and biodegradation processes, respectively. The numerical solutions were obtained using the MATLAB programme. The model capability was evaluated using pilot scale experimental data. The depth-averaged time series of pressure head and contaminants concentration profiles were measured several times a week during 91 days. Simulations were found to provide reasonable agreement with the observed data. The aerobic biodegradation zone was observed within 15 cm depth of soil column. Even though the column was operated for 91 days, soil microbes were enough to retard these contaminants. This confirmed that the developed model could be applied to simulate the transport of the contaminants under real time boundary conditions. PMID:19092190
SATURATED ZONE FLOW AND TRANSPORT MODEL ABSTRACTION
B.W. ARNOLD
2004-10-27
The purpose of the saturated zone (SZ) flow and transport model abstraction task is to provide radionuclide-transport simulation results for use in the total system performance assessment (TSPA) for license application (LA) calculations. This task includes assessment of uncertainty in parameters that pertain to both groundwater flow and radionuclide transport in the models used for this purpose. This model report documents the following: (1) The SZ transport abstraction model, which consists of a set of radionuclide breakthrough curves at the accessible environment for use in the TSPA-LA simulations of radionuclide releases into the biosphere. These radionuclide breakthrough curves contain information on radionuclide-transport times through the SZ. (2) The SZ one-dimensional (I-D) transport model, which is incorporated in the TSPA-LA model to simulate the transport, decay, and ingrowth of radionuclide decay chains in the SZ. (3) The analysis of uncertainty in groundwater-flow and radionuclide-transport input parameters for the SZ transport abstraction model and the SZ 1-D transport model. (4) The analysis of the background concentration of alpha-emitting species in the groundwater of the SZ.
RADIONUCLIDE TRANSPORT MODELS UNDER AMBIENT CONDITIONS
S. Magnuson
2004-11-01
The purpose of this model report is to document the unsaturated zone (UZ) radionuclide transport model, which evaluates, by means of three-dimensional numerical models, the transport of radioactive solutes and colloids in the UZ, under ambient conditions, from the repository horizon to the water table at Yucca Mountain, Nevada.
Transport of Graphene Oxide through Porous Media
NASA Astrophysics Data System (ADS)
Duster, T. A.; Na, C.; Bolster, D.; Fein, J. B.
2012-12-01
Graphene oxide (GO) is comprised of anisotropic nanosheets decorated with covalently-bonded epoxide, ketone, and hydroxyl functional groups on the basal planes, and carboxylic and phenolic functional groups at the edges. Individual GO nanosheets are generally two to three micrometers in width, with thicknesses depending on the degree of exfoliation and typically ranging from one to approximately 100 nanometers. As a result of this extraordinarily large surface area-to-mass ratio and the presence of numerous proton-active functional groups, GO nanosheets exhibit a tremendous capacity to adsorb metals and other contaminants from aqueous solutions and are thus often suggested for use in in situ remediation efforts. The potential importance of GO nanosheets as an adsorbent in soil and groundwater necessitates a detailed understanding of their mobility in environmental systems, but this topic remains largely unexplored. Hence, the objective of this study was to investigate the transport behavior of GO nanosheets through well-characterized saturated porous media. In this study, we used replicate glass columns packed with two different sand grain sizes, and within each treatment we varied pH (5.5 to 8.5), ionic strength (<0.01 M to 0.1 M), electrolyte composition (Na+ and Ca2+ salts), and GO nanosheet exfoliation extent (few-layered and many-layered) to determine the relative influence of both physical and electrochemical properties on GO nanosheet transport in these systems. The break-through of GO nanosheets from each treatment was continuously monitored using a flow-through quartz cuvette and UV-Vis absorbance at 230 nm. GO nanosheet transport through these systems was then modeled using distinct advection-dispersion equations to establish the relative influence of attachment, deposition, and detachment in the overall transport behavior, and a corresponding retardation coefficient was calculated for each treatment. Break-through curves displayed anomalous transport
NASA Astrophysics Data System (ADS)
Chrysikopoulos, Constantinos V.; Manariotis, Ioannis D.; Syngouna, Vasiliki I.
2014-05-01
Accurate prediction of colloid and biocolloid transport in porous media relies heavily on usage of suitable dispersion coefficients. The widespread procedure for dispersion coefficient determination consists of conducting conservative tracer experiments and subsequently fitting the collected breakthrough data with a selected advection-dispersion transport model. The fitted dispersion coefficient is assumed to characterize the porous medium and is often used thereafter to analyze experimental results obtained from the same porous medium with other solutes, colloids, and biocolloids. The classical advection-dispersion equation implies that Fick's first law of diffusion adequately describes the dispersion process, or that the dispersive flux is proportional to the concentration gradient. Therefore, the above-described procedure inherently assumes that the dispersive flux of all solutes, colloids and biocolloids under the same flow field conditions is exactly the same. Furthermore, the available mathematical models for colloid and biocoloid transport in porous media do not adequately account for gravity effects. Here an extensive laboratory study was undertaken in order to assess whether the dispersivity, which traditionally has been considered to be a property of the porous medium, is dependent on colloid particle size, interstitial velocity and length scale. The breakthrough curves were successfully simulated with a mathematical model describing colloid and biocolloid transport in homogeneous, water saturated porous media. The results demonstrated that the dispersivity increases very slowly with increasing interstitial velocity, and increases with column length. Furthermore, contrary to earlier results, which were based either on just a few experimental observations or experimental conditions leading to low mass recoveries, dispersivity was positively correlated with colloid particle size. Also, transport experiments were performed with biocolloids (bacteriophages:
Weissmann, Gary S
2013-12-06
The objective of this project was to characterize the influence that naturally complex geologic media has on anomalous dispersion and to determine if the nature of dispersion can be estimated from the underlying heterogeneous media. The UNM portion of this project was to provide detailed representations of aquifer heterogeneity through producing highly-resolved models of outcrop analogs to aquifer materials. This project combined outcrop-scale heterogeneity characterization (conducted at the University of New Mexico), laboratory experiments (conducted at Sandia National Laboratory), and numerical simulations (conducted at Sandia National Laboratory and Colorado School of Mines). The study was designed to test whether established dispersion theory accurately predicts the behavior of solute transport through heterogeneous media and to investigate the relationship between heterogeneity and the parameters that populate these models. The dispersion theory tested by this work was based upon the fractional advection-dispersion equation (fADE) model. Unlike most dispersion studies that develop a solute transport model by fitting the solute transport breakthrough curve, this project explored the nature of the heterogeneous media to better understand the connection between the model parameters and the aquifer heterogeneity. We also evaluated methods for simulating the heterogeneity to see whether these approaches (e.g., geostatistical) could reasonably replicate realistic heterogeneity. The UNM portion of this study focused on capturing realistic geologic heterogeneity of aquifer analogs using advanced outcrop mapping methods.
Highly parameterized inversion of groundwater reactive transport for a complex field site.
Carniato, Luca; Schoups, Gerrit; van de Giesen, Nick; Seuntjens, Piet; Bastiaens, Leen; Sapion, Hans
2015-02-01
In this study a numerical groundwater reactive transport model of a shallow groundwater aquifer contaminated with volatile organic compounds is developed. In addition to advective-dispersive transport, the model includes contaminant release from source areas, natural attenuation, abiotic degradation by a permeable reactive barrier at the site, and dilution by infiltrating rain. Aquifer heterogeneity is parameterized using pilot points for hydraulic conductivity, specific yield and groundwater recharge. A methodology is developed and applied to estimate the large number of parameters from the limited data at the field site (groundwater levels, groundwater concentrations of multiple chemical species, point-scale measurements of soil hydraulic conductivity, and lab-scale derived information on chemical and biochemical reactions). The proposed methodology relies on pilot point parameterization of hydraulic parameters and groundwater recharge, a regularization procedure to reconcile the large number of spatially distributed model parameters with the limited field data, a step-wise approach for integrating the different data sets into the model, and high performance computing. The methodology was proven to be effective in reproducing multiple contaminant plumes and in reducing the prior parameter uncertainty of hydraulic conductivity and groundwater recharge. Our results further indicate that contaminant transport predictions are strongly affected by the choice of the groundwater recharge model and flow parameters should be identified using both head and concentration measurements.
Highly parameterized inversion of groundwater reactive transport for a complex field site
NASA Astrophysics Data System (ADS)
Carniato, Luca; Schoups, Gerrit; van de Giesen, Nick; Seuntjens, Piet; Bastiaens, Leen; Sapion, Hans
2015-02-01
In this study a numerical groundwater reactive transport model of a shallow groundwater aquifer contaminated with volatile organic compounds is developed. In addition to advective-dispersive transport, the model includes contaminant release from source areas, natural attenuation, abiotic degradation by a permeable reactive barrier at the site, and dilution by infiltrating rain. Aquifer heterogeneity is parameterized using pilot points for hydraulic conductivity, specific yield and groundwater recharge. A methodology is developed and applied to estimate the large number of parameters from the limited data at the field site (groundwater levels, groundwater concentrations of multiple chemical species, point-scale measurements of soil hydraulic conductivity, and lab-scale derived information on chemical and biochemical reactions). The proposed methodology relies on pilot point parameterization of hydraulic parameters and groundwater recharge, a regularization procedure to reconcile the large number of spatially distributed model parameters with the limited field data, a step-wise approach for integrating the different data sets into the model, and high performance computing. The methodology was proven to be effective in reproducing multiple contaminant plumes and in reducing the prior parameter uncertainty of hydraulic conductivity and groundwater recharge. Our results further indicate that contaminant transport predictions are strongly affected by the choice of the groundwater recharge model and flow parameters should be identified using both head and concentration measurements.
A model for fast axonal transport.
Blum, J J; Reed, M C
1985-01-01
A model for fast axonal transport is developed in which the essential features are that organelles may interact with mechanochemical cross-bridges that in turn interact with microtubules, forming an organelle-engine-microtubule complex which is transported along the microtubules. Computer analysis of the equations derived to describe such a system show that most of the experimental observations on fast axonal transport can be simulated by the model, indicating that the model is useful for the interpretation and design of experiments aimed at clarifying the mechanism of fast axonal transport. PMID:2416456
Uncertainty in tsunami sediment transport modeling
Jaffe, Bruce E.; Goto, Kazuhisa; Sugawara, Daisuke; Gelfenbaum, Guy R.; La Selle, SeanPaul M.
2016-01-01
Erosion and deposition from tsunamis record information about tsunami hydrodynamics and size that can be interpreted to improve tsunami hazard assessment. We explore sources and methods for quantifying uncertainty in tsunami sediment transport modeling. Uncertainty varies with tsunami, study site, available input data, sediment grain size, and model. Although uncertainty has the potential to be large, published case studies indicate that both forward and inverse tsunami sediment transport models perform well enough to be useful for deciphering tsunami characteristics, including size, from deposits. New techniques for quantifying uncertainty, such as Ensemble Kalman Filtering inversion, and more rigorous reporting of uncertainties will advance the science of tsunami sediment transport modeling. Uncertainty may be decreased with additional laboratory studies that increase our understanding of the semi-empirical parameters and physics of tsunami sediment transport, standardized benchmark tests to assess model performance, and development of hybrid modeling approaches to exploit the strengths of forward and inverse models.
Modeling pollutant transport using a meshless-lagrangian particle model
Carrington, D. B.; Pepper, D. W.
2002-01-01
A combined meshless-Lagrangian particle transport model is used to predict pollutant transport over irregular terrain. The numerical model for initializing the velocity field is based on a meshless approach utilizing multiquadrics established by Kansa. The Lagrangian particle transport technique uses a random walk procedure to depict the advection and dispersion of pollutants over any type of surface, including street and city canyons
James, Andrew I.; Jawitz, James W.; Munoz-Carpena, Rafael
2009-01-01
A model to simulate transport of materials in surface water and ground water has been developed to numerically approximate solutions to the advection-dispersion equation. This model, known as the Transport and Reaction Simulation Engine (TaRSE), uses an algorithm that incorporates a time-splitting technique where the advective part of the equation is solved separately from the dispersive part. An explicit finite-volume Godunov method is used to approximate the advective part, while a mixed-finite element technique is used to approximate the dispersive part. The dispersive part uses an implicit discretization, which allows it to run stably with a larger time step than the explicit advective step. The potential exists to develop algorithms that run several advective steps, and then one dispersive step that encompasses the time interval of the advective steps. Because the dispersive step is computationally most expensive, schemes can be implemented that are more computationally efficient than non-time-split algorithms. This technique enables scientists to solve problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, without spurious oscillations in the numerical approximation to the solution and with virtually no artificial diffusion.
Water and chloride transport in a fine-textured soil in a feedlot pen.
Veizaga, E A; Rodríguez, L; Ocampo, C J
2015-11-01
Cattle feeding in feedlot pens produces large amounts of manure and animal urine. Manure solutions resulting from surface runoff are composed of numerous chemical constituents whose leaching causes salinization of the soil profile. There is a relatively large number of studies on preferential flow characterization and modeling in clayed soils. However, research on water flow and solute transport derived from cattle feeding operations in fine-textured soils under naturally occurring precipitation events is less frequent. A field monitoring and modeling investigation was conducted at two plots on a fine-textured soil near a feedlot pen in Argentina to assess the potential of solute leaching into the soil profile. Soil pressure head and chloride concentration of the soil solution were used in combination with HYDRUS-1D numerical model to simulate water flow and chloride transport resorting to the concept of mobile/immobile-MIM water for solute transport. Pressure head sensors located at different depths registered a rapid response to precipitation suggesting the occurrence of preferential flow-paths for infiltrating water. Cracks and small fissures were documented at the field site where the % silt and % clay combined is around 94%. Chloride content increased with depth for various soil pressure head conditions, although a dilution process was observed as precipitation increased. The MIM approach improved numerical results at one of the tested sites where the development of cracks and macropores is likely, obtaining a more dynamic response in comparison with the advection-dispersion equation. PMID:26348833
Water and chloride transport in a fine-textured soil in a feedlot pen
NASA Astrophysics Data System (ADS)
Veizaga, E. A.; Rodríguez, L.; Ocampo, C. J.
2015-11-01
Cattle feeding in feedlot pens produces large amounts of manure and animal urine. Manure solutions resulting from surface runoff are composed of numerous chemical constituents whose leaching causes salinization of the soil profile. There is a relatively large number of studies on preferential flow characterization and modeling in clayed soils. However, research on water flow and solute transport derived from cattle feeding operations in fine-textured soils under naturally occurring precipitation events is less frequent. A field monitoring and modeling investigation was conducted at two plots on a fine-textured soil near a feedlot pen in Argentina to assess the potential of solute leaching into the soil profile. Soil pressure head and chloride concentration of the soil solution were used in combination with HYDRUS-1D numerical model to simulate water flow and chloride transport resorting to the concept of mobile/immobile-MIM water for solute transport. Pressure head sensors located at different depths registered a rapid response to precipitation suggesting the occurrence of preferential flow-paths for infiltrating water. Cracks and small fissures were documented at the field site where the % silt and % clay combined is around 94%. Chloride content increased with depth for various soil pressure head conditions, although a dilution process was observed as precipitation increased. The MIM approach improved numerical results at one of the tested sites where the development of cracks and macropores is likely, obtaining a more dynamic response in comparison with the advection-dispersion equation.
Water and chloride transport in a fine-textured soil in a feedlot pen.
Veizaga, E A; Rodríguez, L; Ocampo, C J
2015-11-01
Cattle feeding in feedlot pens produces large amounts of manure and animal urine. Manure solutions resulting from surface runoff are composed of numerous chemical constituents whose leaching causes salinization of the soil profile. There is a relatively large number of studies on preferential flow characterization and modeling in clayed soils. However, research on water flow and solute transport derived from cattle feeding operations in fine-textured soils under naturally occurring precipitation events is less frequent. A field monitoring and modeling investigation was conducted at two plots on a fine-textured soil near a feedlot pen in Argentina to assess the potential of solute leaching into the soil profile. Soil pressure head and chloride concentration of the soil solution were used in combination with HYDRUS-1D numerical model to simulate water flow and chloride transport resorting to the concept of mobile/immobile-MIM water for solute transport. Pressure head sensors located at different depths registered a rapid response to precipitation suggesting the occurrence of preferential flow-paths for infiltrating water. Cracks and small fissures were documented at the field site where the % silt and % clay combined is around 94%. Chloride content increased with depth for various soil pressure head conditions, although a dilution process was observed as precipitation increased. The MIM approach improved numerical results at one of the tested sites where the development of cracks and macropores is likely, obtaining a more dynamic response in comparison with the advection-dispersion equation.
Transport of nanoparticles with dispersant through biofilm coated drinking water sand filters.
Li, Zhen; Aly Hassan, Ashraf; Sahle-Demessie, Endalkachew; Sorial, George A
2013-11-01
This article characterizes, experimentally and theoretically, the transport and retention of engineered nanoparticles (NP) through sand filters at drinking water treatment plants (DWTPs) under realistic conditions. The transport of four commonly used NPs (ZnO, CeO2, TiO2, and Ag, with bare surfaces and coating agents) through filter beds filled with sands from either acid washed and calcined, freshly acquired filter media, and used filter media from active filter media, were investigated. The study was conducted using water obtained upstream of the sand filter at DWTP. The results have shown that capping agents have a determinant importance in the colloidal stability and transport of NPs through the different filter media. The presence of the biofilm in used filter media increased adsorption of NPs but its effects in retaining capped NPs was less significant. The data was used to build a mathematical model based on the advection-dispersion equation. The model was used to simulate the performance of a scale-up sand filter and the effects on filtration cycle of traditional sand filtration system used in DWTPs.
Present research results and communicate the modeling results to science community
Background/Objectives. As a result of subsurface heterogeneity, many field and laboratory studies indicate that the advection-dispersion equation (ADE) model fails to describe the frequently observed long tails of contaminant concentration versus time in a breakthrough curve. T...
Highway and interline transportation routing models
Joy, D.S.; Johnson, P.E.
1994-06-01
The potential impacts associated with the transportation of hazardous materials are important issues to shippers, carriers, and the general public. Since transportation routes are a central characteristic in most of these issues, the prediction of likely routes is the first step toward the resolution of these issues. In addition, US Department of Transportation requirements (HM-164) mandate specific routes for shipments of highway controlled quantities of radioactive materials. In response to these needs, two routing models have been developed at Oak Ridge National Laboratory under the sponsorship of the U.S. Department of Energy (DOE). These models have been designated by DOE`s Office of Environmental Restoration and Waste Management, Transportation Management Division (DOE/EM) as the official DOE routing models. Both models, HIGHWAY and INTERLINE, are described.
Vertical transport and sources in flux models
Canavan, G.H.
1997-01-01
Vertical transport in flux models in examined and shown to reproduce expected limits for densities and fluxes. Disparities with catalog distributions are derived and inverted to find the sources required to rectify them.
Mathematical modeling plasma transport in tokamaks
Quiang, Ji
1995-12-31
In this work, the author applied a systematic calibration, validation and application procedure based on the methodology of mathematical modeling to international thermonuclear experimental reactor (ITER) ignition studies. The multi-mode plasma transport model used here includes a linear combination of drift wave branch and ballooning branch instabilities with two a priori uncertain constants to account for anomalous plasma transport in tokamaks. A Bayesian parameter estimation method is used including experimental calibration error/model offsets and error bar rescaling factors to determine the two uncertain constants in the transport model with quantitative confidence level estimates for the calibrated parameters, which gives two saturation levels of instabilities. This method is first tested using a gyroBohm multi-mode transport model with a pair of DIII-D discharge experimental data, and then applied to calibrating a nominal multi-mode transport model against a broad database using twelve discharges from seven different tokamaks. The calibrated transport model is then validated on five discharges from JT-60 with no adjustable constants. The results are in a good agreement with experimental data. Finally, the resulting class of multi-mode tokamak plasma transport models is applied to the transport analysis of the ignition probability in a next generation machine, ITER. A reference simulation of basic ITER engineering design activity (EDA) parameters shows that a self-sustained thermonuclear burn with 1.5 GW output power can be achieved provided that impurity control makes radiative losses sufficiently small at an average plasma density of 1.2 X 10{sup 20}/m{sup 3} with 50 MW auxiliary heating. The ignition probability of ITER for the EDA parameters, can be formally as high as 99.9% in the present context. The same probability for concept design activity (CDA) parameters of ITER, which has smaller size and lower current, is only 62.6%.
Romero-González, J; Walton, J C; Peralta-Videa, J R; Rodríguez, E; Romero, J; Gardea-Torresdey, J L
2009-01-15
The biosorption of Cr(III) onto packed columns of Agave lechuguilla was analyzed using an advective-dispersive (AD) model and its analytical solution. Characteristic parameters such as axial dispersion coefficients, retardation factors, and distribution coefficients were predicted as functions of inlet ion metal concentration, time, flow rate, bed density, cross-sectional column area, and bed length. The root-mean-square-error (RMSE) values 0.122, 0.232, and 0.285 corresponding to the flow rates of 1, 2, and 3 (10(-3))dm3min(-1), respectively, indicated that the AD model provides an excellent approximation of the simulation of lumped breakthrough curves for the adsorption of Cr(III) by lechuguilla biomass. Therefore, the model can be used for design purposes to predict the effect of varying operational conditions. PMID:18462882
BRYNTRN: A baryon transport model
NASA Technical Reports Server (NTRS)
Wilson, John W.; Townsend, Lawrence W.; Nealy, John E.; Chun, Sang Y.; Hong, B. S.; Buck, Warren W.; Lamkin, S. L.; Ganapol, Barry D.; Khan, Ferdous; Cucinotta, Francis A.
1989-01-01
The development of an interaction data base and a numerical solution to the transport of baryons through an arbitrary shield material based on a straight ahead approximation of the Boltzmann equation are described. The code is most accurate for continuous energy boundary values, but gives reasonable results for discrete spectra at the boundary using even a relatively coarse energy grid (30 points) and large spatial increments (1 cm in H2O). The resulting computer code is self-contained, efficient and ready to use. The code requires only a very small fraction of the computer resources required for Monte Carlo codes.
Multiscale solute transport upscaling for a three-dimensional hierarchical porous medium
NASA Astrophysics Data System (ADS)
Zhang, Mingkan; Zhang, Ye
2015-03-01
A laboratory-generated hierarchical, fully heterogeneous aquifer model (FHM) provides a reference for developing and testing an upscaling approach that integrates large-scale connectivity mapping with flow and transport modeling. Based on the FHM, three hydrostratigraphic models (HSMs) that capture lithological (static) connectivity at different resolutions are created, each corresponding to a sedimentary hierarchy. Under increasing system lnK variances (0.1, 1.0, 4.5), flow upscaling is first conducted to calculate equivalent hydraulic conductivity for individual connectivity (or unit) of the HSMs. Given the computed flow fields, an instantaneous, conservative tracer test is simulated by all models. For the HSMs, two upscaling formulations are tested based on the advection-dispersion equation (ADE), implementing space versus time-dependent macrodispersivity. Comparing flow and transport predictions of the HSMs against those of the reference model, HSMs capturing connectivity at increasing resolutions are more accurate, although upscaling errors increase with system variance. Results suggest: (1) by explicitly modeling connectivity, an enhanced degree of freedom in representing dispersion can improve the ADE-based upscaled models by capturing non-Fickian transport of the FHM; (2) when connectivity is sufficiently resolved, the type of data conditioning used to model transport becomes less critical. Data conditioning, however, is influenced by the prediction goal; (3) when aquifer is weakly-to-moderately heterogeneous, the upscaled models adequately capture the transport simulation of the FHM, despite the existence of hierarchical heterogeneity at smaller scales. When aquifer is strongly heterogeneous, the upscaled models become less accurate because lithological connectivity cannot adequately capture preferential flows; (4) three-dimensional transport connectivities of the hierarchical aquifer differ quantitatively from those analyzed for two-dimensional systems
Transportation energy: data, forecasting, policy, and models
Morris, M.; Talvitie, A.; Hartgen, D.T.; Erlbaum, N.S.; Lee, M.E.H.
1980-01-01
The 16 papers in this report deal with the following areas: assessment of energy and petroleum consumption of different transportation modes in the Buffalo area; long-range forecasts of transportation energy consumption in New York state; use of disaggregate data to evaluate gasoline conservation policies: smaller cars and carpooling; how much fuel does vanpooling really save; evaluating the costs and benefits of plans to reduce gasoline queues; queuing and search delays due to gasoline station closings: simple equilibrium framework; demand for travel and the gasoline crisis; simple analytical model for understanding gasoline station lines; review of analytical models of gasoline demand during an energy emergency; direct energy accounts for urban transportation planning; transportation energy effects on urban growth: results of simulations; effect of urban development patterns on transportation energy use; travel demand and estimation of energy consumption by a constrained model; assessment of the Wharton EFA automobile demand model; forecasting equilibrium motor vehicle holdings by means of disaggregate models; and transportation system management actions - a study of the energy costs.
Model aids cuttings transport prediction
Gavignet, A.A. ); Sobey, I.J. )
1989-09-01
Drilling of highly deviated wells can be complicated by the formation of a thick bed of cuttings at low flow rates. The model proposed in this paper shows what mechanisms control the thickness of such a bed, and the model predictions are compared with experimental results.
NASA Astrophysics Data System (ADS)
Geiger, S.; Cortis, A.; Birkholzer, J. T.
2010-12-01
Solute transport in fractured porous media is typically "non-Fickian"; that is, it is characterized by early breakthrough and long tailing and by nonlinear growth of the Green function-centered second moment. This behavior is due to the effects of (1) multirate diffusion occurring between the highly permeable fracture network and the low-permeability rock matrix, (2) a wide range of advection rates in the fractures and, possibly, the matrix as well, and (3) a range of path lengths. As a consequence, prediction of solute transport processes at the macroscale represents a formidable challenge. Classical dual-porosity (or mobile-immobile) approaches in conjunction with an advection-dispersion equation and macroscopic dispersivity commonly fail to predict breakthrough of fractured porous media accurately. It was recently demonstrated that the continuous time random walk (CTRW) method can be used as a generalized upscaling approach. Here we extend this work and use results from high-resolution finite element-finite volume-based simulations of solute transport in an outcrop analogue of a naturally fractured reservoir to calibrate the CTRW method by extracting a distribution of retention times. This procedure allows us to predict breakthrough at other model locations accurately and to gain significant insight into the nature of the fracture-matrix interaction in naturally fractured porous reservoirs with geologically realistic fracture geometries.
Geiger, S.; Cortis, A.; Birkholzer, J.T.
2010-04-01
Solute transport in fractured porous media is typically 'non-Fickian'; that is, it is characterized by early breakthrough and long tailing and by nonlinear growth of the Green function-centered second moment. This behavior is due to the effects of (1) multirate diffusion occurring between the highly permeable fracture network and the low-permeability rock matrix, (2) a wide range of advection rates in the fractures and, possibly, the matrix as well, and (3) a range of path lengths. As a consequence, prediction of solute transport processes at the macroscale represents a formidable challenge. Classical dual-porosity (or mobile-immobile) approaches in conjunction with an advection-dispersion equation and macroscopic dispersivity commonly fail to predict breakthrough of fractured porous media accurately. It was recently demonstrated that the continuous time random walk (CTRW) method can be used as a generalized upscaling approach. Here we extend this work and use results from high-resolution finite element-finite volume-based simulations of solute transport in an outcrop analogue of a naturally fractured reservoir to calibrate the CTRW method by extracting a distribution of retention times. This procedure allows us to predict breakthrough at other model locations accurately and to gain significant insight into the nature of the fracture-matrix interaction in naturally fractured porous reservoirs with geologically realistic fracture geometries.
Radionuclide Transport Models Under Ambient Conditions
G. Moridis; Q. Hu
2001-12-20
The purpose of Revision 00 of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada.
World Energy Projection System Plus Model Documentation: Transportation Model
2011-01-01
This report documents the objectives, analytical approach and development of the World Energy Projection System Plus (WEPS ) International Transportation model. It also catalogues and describes critical assumptions, computational methodology, parameter estimation techniques, and model source code.
Bianchi, A; Papini, M Petrangeli; Corsi, A; Behra, P; Beccari, M
2003-01-01
Contaminated groundwater typically contains different metal contaminants which may compete with each other for the same adsorption sites. Understanding the fate of these micro-pollutants is of primary importance for the assessment of the risk associated with their dispersion in the environment and for the evaluation of the most appropriate remediation technology. In this regard, column techniques can be considered as useful tools both to perform transport experiments and to obtain equilibrium adsorption data without any perturbation of the actual solid/liquid interface. Cd and Pb monocomponent step column experiments were used to obtain adsorption isotherms on a natural aquifer material. A General Composite approach was used to define the equilibrium adsorption model characterized by two types of sites (ion-exchange and surface complexation sites). Coupling the adsorption model with the Advection-Dispersion equation (by IMPACT code) allowed us to well represent the monocomponent step experiments. The model was successfully used to predict the competitive Cd and Pb transport behaviour. Cd peaks of concentration due to Pb competition were experimentally observed and simulated by the model. This behaviour can be described only by an accurate modelling of the interaction and cannot be predicted by simple isotherms (such as Langmuir or Freundlich type).
Radionuclide Transport Models Under Ambient Conditions
G. Moridis; Q. Hu
2000-03-12
The purpose of this Analysis/Model Report (AMR) is to evaluate (by means of 2-D semianalytical and 3-D numerical models) the transport of radioactive solutes and colloids in the unsaturated zone (UZ) under ambient conditions from the potential repository horizon to the water table at Yucca Mountain (YM), Nevada. This is in accordance with the ''AMR Development Plan U0060, Radionuclide Transport Models Under Ambient Conditions'' (CRWMS M and O 1999a). This AMR supports the UZ Flow and Transport Process Model Report (PMR). This AMR documents the UZ Radionuclide Transport Model (RTM). This model considers: the transport of radionuclides through fractured tuffs; the effects of changes in the intensity and configuration of fracturing from hydrogeologic unit to unit; colloid transport; physical and retardation processes and the effects of perched water. In this AMR they document the capabilities of the UZ RTM, which can describe flow (saturated and/or unsaturated) and transport, and accounts for (a) advection, (b) molecular diffusion, (c) hydrodynamic dispersion (with full 3-D tensorial representation), (d) kinetic or equilibrium physical and/or chemical sorption (linear, Langmuir, Freundlich or combined), (e) first-order linear chemical reaction, (f) radioactive decay and tracking of daughters, (g) colloid filtration (equilibrium, kinetic or combined), and (h) colloid-assisted solute transport. Simulations of transport of radioactive solutes and colloids (incorporating the processes described above) from the repository horizon to the water table are performed to support model development and support studies for Performance Assessment (PA). The input files for these simulations include transport parameters obtained from other AMRs (i.e., CRWMS M and O 1999d, e, f, g, h; 2000a, b, c, d). When not available, the parameter values used are obtained from the literature. The results of the simulations are used to evaluate the transport of radioactive solutes and colloids, and
A parametric transfer function methodology for analyzing reactive transport in nonuniform flow.
Luo, Jian; Cirpka, Olaf A; Fienen, Michael N; Wu, Wei-min; Mehlhorn, Tonia L; Carley, Jack; Jardine, Philip M; Criddle, Craig S; Kitanidis, Peter K
2006-02-01
We analyze reactive transport during in-situ bioremediation in a nonuniform flow field, involving multiple extraction and injection wells, by the method of transfer functions. Gamma distributions are used as parametric models of the transfer functions. Apparent parameters of classical transport models may be estimated from those of the gamma distributions by matching temporal moments. We demonstrate the method by application to measured data taken at a field experiment on bioremediation conducted in a multiple-well system in Oak Ridge, TN. Breakthrough curves (BTCs) of a conservative tracer (bromide) and a reactive compound (ethanol) are measured at multi-level sampling (MLS) wells and in extraction wells. The BTCs of both compounds are jointly analyzed to estimate the first-order degradation rate of ethanol. To quantify the tracer loss, we compare the approaches of using a scaling factor and a first-order decay term. Results show that by including a scaling factor both gamma distributions and inverse-Gaussian distributions (transfer functions according to the advection-dispersion equation) are suitable to approximate the transfer functions and estimate the reactive rate coefficients for both MLS and extraction wells. However, using a first-order decay term for tracer loss fails to describe the BTCs at the extraction well, which is affected by the nonuniform distribution of travel paths.
Modeling Transport of Viruses in Fractured Rock
NASA Astrophysics Data System (ADS)
Sleep, B. E.; Mondal, P. K.
2011-12-01
Fractured rock aquifers are frequently used for water supply for human consumption. In many instances the fractured rock aquifers are vulnerable to contamination by pathogens, including viruses, due to co-location of on-site septic systems, wastewater discharges, biosolids and agricultural activities. Approximately half of the illnesses associated with groundwater consumption in the Unites States have been attributed to viral contamination. A number of these cases have been related to transport of viruses from septic systems to drinking water wells. Despite the potential for rapid transport of viruses through rock fractures to drinking water wells, the understanding of virus transport in fractured rock is limited. In particular, the impacts of virus size, fracture aperture variability and roughness, matrix porosity, groundwater velocity, and geochemical conditions have not been well studied. In this study, a multidimensional model for virus transport in variable aperture fractures is presented. The model is applied to laboratory experiments on transport of virus-sized latex microspheres (0.02 and 0.2 microns) and bacteriophages (MS2 and PR772) in artificially fractured dolomite rocks. In these experiments significant impacts of particle size, fracture characteristics, groundwater velocity, and geochemistry were observed. Given the variability in aperture distribution and associated spatial variation in groundwater flow field, one-dimensional models were not suitable for a comprehensive evaluation of the mechanisms governing the microsphere and bacteriophage transport. Various relationships for virus retention (attachment and detachment) are evaluated to provide insight into the governing processes in virus transport in fractured rock. In addition, the role of virus size, fracture aperture variability, fracture roughness, fracture surface charge, matrix porosity, groundwater velocity, and ionic strength in virus transport are evaluated. Scale-up to the field is
Geochemical Fate and Transport of Diphenhydramine and Cetirizine in Soil
NASA Astrophysics Data System (ADS)
Wireman, R.; Rutherford, C. J.; Vulava, V. M.; Cory, W. C.
2015-12-01
Pharmaceuticals compounds presence in natural soils and water around the world has become a growing concern. These compounds are being discharged into the environment through treated wastewater or municipal sludge applications. The main goal of this study is determine their geochemical fate in natural soils. In this study we investigated sorption and transport behavior of diphenhydramine (DPH) and cetirizine (CTZ) in natural soils. These two commonly-used antihistamines are complex aromatic hydrocarbons with polar functional groups. Two clean acidic soils (pH~4.5) were used for these studies - an A-horizon soil that had higher organic matter content (OM, 7.6%) and a B-horizon soil that had lower OM (1.6%), but higher clay content (5.1%). Sorption isotherms were measured using batch reactor experiments. Data indicated that sorption was nonlinear and that it was stronger in clay-rich soils. The pKa's of DPH and CTZ are 8.98 and 8.27 respectively, i.e., these compounds are predominantly in cationic form at soil pH. In these forms, they preferentially sorb to negatively charged mineral surfaces (e.g., clay) present in the soils. Soil clay mineral characterization indicated that kaolinite was the dominant clay mineral present along with small amount of montmorillonite. The nonlinear sorption isotherms were fitted with Freundlich model. Transport behavior of both compounds was measured using glass chromatography columns. As expected both DPH and CTZ were strongly retained in the clay-rich soil as compared with OM-rich soil. The asymmetrical shape of the breakthrough curves indicated that there were likely two separate sorption sites in the soil, each with different reaction rates with each compound. A two-region advection-dispersion transport code was used to model the transport breakthrough curves. There was no evidence of transformation or degradation of the compounds during our sorption and transport studies.
GEOS-5 Chemistry Transport Model User's Guide
NASA Technical Reports Server (NTRS)
Kouatchou, J.; Molod, A.; Nielsen, J. E.; Auer, B.; Putman, W.; Clune, T.
2015-01-01
The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs.
Using travel times to simulate multi-dimensional bioreactive transport in time-periodic flows.
Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A
2016-04-01
In travel-time models, the spatially explicit description of reactive transport is replaced by associating reactive-species concentrations with the travel time or groundwater age at all locations. These models have been shown adequate for reactive transport in river-bank filtration under steady-state flow conditions. Dynamic hydrological conditions, however, can lead to fluctuations of infiltration velocities, putting the validity of travel-time models into question. In transient flow, the local travel-time distributions change with time. We show that a modified version of travel-time based reactive transport models is valid if only the magnitude of the velocity fluctuates, whereas its spatial orientation remains constant. We simulate nonlinear, one-dimensional, bioreactive transport involving oxygen, nitrate, dissolved organic carbon, aerobic and denitrifying bacteria, considering periodic fluctuations of velocity. These fluctuations make the bioreactive system pulsate: The aerobic zone decreases at times of low velocity and increases at those of high velocity. For the case of diurnal fluctuations, the biomass concentrations cannot follow the hydrological fluctuations and a transition zone containing both aerobic and obligatory denitrifying bacteria is established, whereas a clear separation of the two types of bacteria prevails in the case of seasonal velocity fluctuations. We map the 1-D results to a heterogeneous, two-dimensional domain by means of the mean groundwater age for steady-state flow in both domains. The mapped results are compared to simulation results of spatially explicit, two-dimensional, advective-dispersive-bioreactive transport subject to the same relative fluctuations of velocity as in the one-dimensional model. The agreement between the mapped 1-D and the explicit 2-D results is excellent. We conclude that travel-time models of nonlinear bioreactive transport are adequate in systems of time-periodic flow if the flow direction does not change.
Using travel times to simulate multi-dimensional bioreactive transport in time-periodic flows
NASA Astrophysics Data System (ADS)
Sanz-Prat, Alicia; Lu, Chuanhe; Finkel, Michael; Cirpka, Olaf A.
2016-04-01
In travel-time models, the spatially explicit description of reactive transport is replaced by associating reactive-species concentrations with the travel time or groundwater age at all locations. These models have been shown adequate for reactive transport in river-bank filtration under steady-state flow conditions. Dynamic hydrological conditions, however, can lead to fluctuations of infiltration velocities, putting the validity of travel-time models into question. In transient flow, the local travel-time distributions change with time. We show that a modified version of travel-time based reactive transport models is valid if only the magnitude of the velocity fluctuates, whereas its spatial orientation remains constant. We simulate nonlinear, one-dimensional, bioreactive transport involving oxygen, nitrate, dissolved organic carbon, aerobic and denitrifying bacteria, considering periodic fluctuations of velocity. These fluctuations make the bioreactive system pulsate: The aerobic zone decreases at times of low velocity and increases at those of high velocity. For the case of diurnal fluctuations, the biomass concentrations cannot follow the hydrological fluctuations and a transition zone containing both aerobic and obligatory denitrifying bacteria is established, whereas a clear separation of the two types of bacteria prevails in the case of seasonal velocity fluctuations. We map the 1-D results to a heterogeneous, two-dimensional domain by means of the mean groundwater age for steady-state flow in both domains. The mapped results are compared to simulation results of spatially explicit, two-dimensional, advective-dispersive-bioreactive transport subject to the same relative fluctuations of velocity as in the one-dimensional model. The agreement between the mapped 1-D and the explicit 2-D results is excellent. We conclude that travel-time models of nonlinear bioreactive transport are adequate in systems of time-periodic flow if the flow direction does not change.
Climate Impact of Transportation A Model Comparison
Girod, Bastien; Van Vuuren, Detlef; Grahn, Maria; Kitous, Alban; Kim, Son H.; Kyle, G. Page
2013-06-01
Transportation contributes to a significant and rising share of global energy use and GHG emissions. Therefore modeling future travel demand, its fuel use, and resulting CO2 emission is highly relevant for climate change mitigation. In this study we compare the baseline projections for global service demand (passenger-kilometers, ton-kilometers), fuel use, and CO2 emissions of five different global transport models using harmonized input assumptions on income and population. For four models we also evaluate the impact of a carbon tax. All models project a steep increase in service demand over the century. Technology is important for limiting energy consumption and CO2 emissions, but quite radical changes in the technology mix are required to stabilize or reverse the trend. While all models project liquid fossil fuels dominating up to 2050, they differ regarding the use of alternative fuels (natural gas, hydrogen, biofuels, and electricity), because of different fuel price projections. The carbon tax of US$200/tCO2 in 2050 stabilizes or reverses global emission growth in all models. Besides common findings many differences in the model assumptions and projections indicate room for improvement in modeling and empirical description of the transport system.
NASA Astrophysics Data System (ADS)
Kourgialas, N. N.; Karatzas, G. P.
2014-03-01
A modeling system for the estimation of flash flood flow velocity and sediment transport is developed in this study. The system comprises three components: (a) a modeling framework based on the hydrological model HSPF, (b) the hydrodynamic module of the hydraulic model MIKE 11 (quasi-2-D), and (c) the advection-dispersion module of MIKE 11 as a sediment transport model. An important parameter in hydraulic modeling is the Manning's coefficient, an indicator of the channel resistance which is directly dependent on riparian vegetation changes. Riparian vegetation's effect on flood propagation parameters such as water depth (inundation), discharge, flow velocity, and sediment transport load is investigated in this study. Based on the obtained results, when the weed-cutting percentage is increased, the flood wave depth decreases while flow discharge, velocity and sediment transport load increase. The proposed modeling system is used to evaluate and illustrate the flood hazard for different riparian vegetation cutting scenarios. For the estimation of flood hazard, a combination of the flood propagation characteristics of water depth, flow velocity and sediment load was used. Next, a well-balanced selection of the most appropriate agricultural cutting practices of riparian vegetation was performed. Ultimately, the model results obtained for different agricultural cutting practice scenarios can be employed to create flood protection measures for flood-prone areas. The proposed methodology was applied to the downstream part of a small Mediterranean river basin in Crete, Greece.
Kinetic Relaxation Models for Energy Transport
NASA Astrophysics Data System (ADS)
Aoki, Kazuo; Markowich, Peter; Takata, Shigeru
2007-04-01
Kinetic equations with relaxation collision kernels are considered under the basic assumption of two collision invariants, namely mass and energy. The collision kernels are of BGK-type with a general local Gibbs state, which may be quite different from the Gaussian. By the use of the diffusive length/time scales, energy transport systems consisting of two parabolic equations with the position density and the energy density as unknowns are derived on a formal level. The H theorem for the kinetic model is presented, and the entropy for the energy transport systems, which is inherited from the kinetic model, is derived. The energy transport systems for specific examples of the global Gibbs state, such as a power law with negative exponent, a cut-off power law with positive exponent, the Maxwellian, Bose-Einstein, and Fermi-Dirac distributions, arepresented.
Lattice Boltzmann modeling of phonon transport
NASA Astrophysics Data System (ADS)
Guo, Yangyu; Wang, Moran
2016-06-01
A novel lattice Boltzmann scheme is proposed for phonon transport based on the phonon Boltzmann equation. Through the Chapman-Enskog expansion, the phonon lattice Boltzmann equation under the gray relaxation time approximation recovers the classical Fourier's law in the diffusive limit. The numerical parameters in the lattice Boltzmann model are therefore rigorously correlated to the bulk material properties. The new scheme does not only eliminate the fictitious phonon speed in the diagonal direction of a square lattice system in the previous lattice Boltzmann models, but also displays very robust performances in predicting both temperature and heat flux distributions consistent with analytical solutions for diverse numerical cases, including steady-state and transient, macroscale and microscale, one-dimensional and multi-dimensional phonon heat transport. This method may provide a powerful numerical tool for deep studies of nonlinear and nonlocal heat transports in nanosystems.
Linear transport models for adsorbing solutes
NASA Astrophysics Data System (ADS)
Roth, K.; Jury, W. A.
1993-04-01
A unified linear theory for the transport of adsorbing solutes through soils is presented and applied to analyze movement of napropamide through undisturbed soil columns. The transport characteristics of the soil are expressed in terms of the travel time distribution of the mobile phase which is then used to incorporate local interaction processes. This approach permits the analysis of all linear transport processes, not only the small subset for which a differential description is known. From a practical point of view, it allows the direct use of measured concentrations or fluxes of conservative solutes to characterize the mobile phase without first subjecting them to any model. For complicated flow regimes, this may vastly improve the identification of models and estimation of their parameters for the local adsorption processes.
SITE-SCALE SATURATED ZONE TRANSPORT
S. KELLER
2004-11-03
This work provides a site-scale transport model for calculating radionuclide transport in the saturated zone (SZ) at Yucca Mountain, for use in the abstractions model in support of ''Total System Performance Assessment for License Application'' (TSPA-LA). The purpose of this model report is to provide documentation for the components of the site-scale SZ transport model in accordance with administrative procedure AP-SIII.10Q, Models. The initial documentation of this model report was conducted under the ''Technical Work Plan For: Saturated Zone Flow and Transport Modeling and Testing'' (BSC 2003 [DIRS 163965]). The model report has been revised in accordance with the ''Technical Work Plan For: Natural System--Saturated Zone Analysis and Model Report Integration'', Section 2.1.1.4 (BSC 2004 [DIRS 171421]) to incorporate Regulatory Integration Team comments. All activities listed in the technical work plan that are appropriate to the transport model are documented in this report and are described in Section 2.1.1.4 (BSC 2004 [DIRS 171421]). This report documents: (1) the advection-dispersion transport model including matrix diffusion (Sections 6.3 and 6.4); (2) a description and validation of the transport model (Sections 6.3 and 7); (3) the numerical methods for simulating radionuclide transport (Section 6.4); (4) the parameters (sorption coefficient, Kd ) and their uncertainty distributions used for modeling radionuclide sorption (Appendices A and C); (5) the parameters used for modeling colloid-facilitated radionuclide transport (Table 4-1, Section 6.4.2.6, and Appendix B); and (6) alternative conceptual models and their dispositions (Section 6.6). The intended use of this model is to simulate transport in saturated fractured porous rock (double porosity) and alluvium. The particle-tracking method of simulating radionuclide transport is incorporated in the finite-volume heat and mass transfer numerical analysis (FEHM) computer code, (FEHM V2.20, STN: 10086
Memory Functions to Represent Transport Through Heterogeneous Media: Can They Make Physical Sense?
NASA Astrophysics Data System (ADS)
Carrera, J.; Gouze, P.; Willmann, M.; Méléan, Y.; Dentz, M.; Le Borgne, T.; Alcolea, A.; Sanchez-Vila, X.
2006-12-01
Adding a memory sink-source term to the Advection Dispersion Equation (ADE) helps in alleviating many of the discrepancies between ADE predictions and field observations. Specifically, such a term can explain the scale dependence of apparent dispersivity, the time dependence of cinematic porosity, asymmetry in the spatial distribution of concentrations and, specially, tailing in breakthrough curves. This memory sink-source term can be quite easily incorporated in conventional ADE simulators as the convolution of a memory function times the concentration history. The resulting approach is equivalent to the Multi Rate Mass Transfer models and can be viewed as a special case of Continuous Time Random Walk. The big question is whether the memory function should be viewed as just a toolbox full of additional fitting parameters or one can assign it a physical meaning. And, in the latter case, whether could one predict the evolution of solutes on the sole basis of flow information (e.g., statistics of hydraulic conductivity, and the like). Here, we summarize the efforts we have made in developing a positive response to those questions. We find that neither simple matrix diffusion nor transport through stationary random log conductivity fields lead to satisfactory results. These can be obtained either when diffusion into immobile zones is treated as spatially variable or when transport is simulated over fields resulting from the superposition of an evolving range of scales (i.e., Neuman's Universal Scaling approach).
Glucose transport machinery reconstituted in cell models.
Hansen, Jesper S; Elbing, Karin; Thompson, James R; Malmstadt, Noah; Lindkvist-Petersson, Karin
2015-02-11
Here we demonstrate the production of a functioning cell model by formation of giant vesicles reconstituted with the GLUT1 glucose transporter and a glucose oxidase and hydrogen peroxidase linked fluorescent reporter internally. Hence, a simplified artificial cell is formed that is able to take up glucose and process it. PMID:25562394
Glucose Transport Machinery Reconstituted in Cell Models
Hansen, Jesper S.; Elbing, Karin; Thompson, James R.; Malmstadt, Noah
2015-01-01
Here we demonstrate the production of a functioning cell model by formation of giant vesicles reconstituted with the GLUT1 glucose transporter and a glucose oxidase and hydrogen peroxidase linked fluorescent reporter internally. Hence, a simplified artificial cell is formed that is able to take up glucose and process it. PMID:25562394
Cumulus parameterizations in chemical transport models
NASA Astrophysics Data System (ADS)
Mahowald, Natalie M.; Rasch, Philip J.; Prinn, Ronald G.
1995-12-01
Global three-dimensional chemical transport models (CTMs) are valuable tools for studying processes controlling the distribution of trace constituents in the atmosphere. A major uncertainty in these models is the subgrid-scale parametrization of transport by cumulus convection. This study seeks to define the range of behavior of moist convective schemes and point toward more reliable formulations for inclusion in chemical transport models. The emphasis is on deriving convective transport from meteorological data sets (such as those from the forecast centers) which do not routinely include convective mass fluxes. Seven moist convective parameterizations are compared in a column model to examine the sensitivity of the vertical profile of trace gases to the parameterization used in a global chemical transport model. The moist convective schemes examined are the Emanuel scheme [Emanuel, 1991], the Feichter-Crutzen scheme [Feichter and Crutzen, 1990], the inverse thermodynamic scheme (described in this paper), two versions of a scheme suggested by Hack [Hack, 1994], and two versions of a scheme suggested by Tiedtke (one following the formulation used in the ECMWF (European Centre for Medium-Range Weather Forecasting) and ECHAM3 (European Centre and Hamburg Max-Planck-Institut) models [Tiedtke, 1989], and one formulated as in the TM2 (Transport Model-2) model (M. Heimann, personal communication, 1992). These convective schemes vary in the closure used to derive the mass fluxes, as well as the cloud model formulation, giving a broad range of results. In addition, two boundary layer schemes are compared: a state-of-the-art nonlocal boundary layer scheme [Holtslag and Boville, 1993] and a simple adiabatic mixing scheme described in this paper. Three tests are used to compare the moist convective schemes against observations. Although the tests conducted here cannot conclusively show that one parameterization is better than the others, the tests are a good measure of the
Delft Mass Transport model DMT-2
NASA Astrophysics Data System (ADS)
Ditmar, Pavel; Hashemi Farahani, Hassan; Inacio, Pedro; Klees, Roland; Zhao, Qile; Guo, Jing; Liu, Xianglin; Sun, Yu; Riva, Ricardo; Ran, Jiangjun
2013-04-01
Gravity Recovery And Climate Experiment (GRACE) satellite mission has enormously extended our knowledge of the Earth's system by allowing natural mass transport of various origin to be quantified. This concerns, in particular, the depletion and replenishment of continental water stocks; shrinking of polar ice sheets; deformation of the Earth's crust triggered by large earthquakes, and isostatic adjustment processes. A number of research centers compute models of temporal gravity field variations and mass transport, using GRACE data as input. One of such models - Delft Mass Transport model - is being produced at the Delft University of Technology in collaboration with the GNSS Research Center of Wuhan University. A new release of this model, DMT-2, has been produced on the basis of a new (second) release of GRACE level-1b data. This model consists of a time-series of monthly solutions spanning a time interval of more than 8 years, starting from Feb. 2003. Each solution consists of spherical harmonic coefficients up to degree 120. Both unconstrained and optimally filtered solutions are obtained. The most essential improvements of the DMT-2 model, as compared to its predecessors (DMT-1 and DMT-1b), are as follows: (i) improved estimation and elimination of low-frequency noise in GRACE data, so that strong mass transport signals are not damped; (ii) computation of accurate stochastic models of data noise for each month individually with a subsequent application of frequency-dependent data weighting, which allows statistically optimal solutions to be compiled even if data noise is colored and gradually changes in time; (iii) optimized estimation of accelerometer calibration parameters; (iv) incorporation of degree 1 coefficients estimated with independent techniques; (v) usage of state-of-the-art background models to de-alias GRACE data from rapid mass transport signals (this includes the EOT11a model of ocean tides and the latest release of the AOD1B product describing
A model of axonal transport drug delivery
NASA Astrophysics Data System (ADS)
Kuznetsov, Andrey V.
2012-04-01
In this paper a model of targeted drug delivery by means of active (motor-driven) axonal transport is developed. The model is motivated by recent experimental research by Filler et al. (A.G. Filler, G.T. Whiteside, M. Bacon, M. Frederickson, F.A. Howe, M.D. Rabinowitz, A.J. Sokoloff, T.W. Deacon, C. Abell, R. Munglani, J.R. Griffiths, B.A. Bell, A.M.L. Lever, Tri-partite complex for axonal transport drug delivery achieves pharmacological effect, Bmc Neuroscience 11 (2010) 8) that reported synthesis and pharmacological efficiency tests of a tri-partite complex designed for axonal transport drug delivery. The developed model accounts for two populations of pharmaceutical agent complexes (PACs): PACs that are transported retrogradely by dynein motors and PACs that are accumulated in the axon at the Nodes of Ranvier. The transitions between these two populations of PACs are described by first-order reactions. An analytical solution of the coupled system of transient equations describing conservations of these two populations of PACs is obtained by using Laplace transform. Numerical results for various combinations of parameter values are presented and their physical significance is discussed.
Scheibe, Timothy D.
2002-10-28
In granular porous media, bacterial transport is often modeled using the advection-dispersion transport equation, modified to account for interactions between the bacteria and grain surfaces (attachment and detachment) using a linear kinetic reaction model. In this paper we examine the relationships among the parameters of the above model in the context of bacterial transport for bioaugmentation. In this context, we wish to quantify the distance to which significant concentrations of bacteria can be transported, as well as the uniformity with which they can be distributed within the subsurface. Because kinetic detachment rates (Kr) are typically much smaller than corresponding attachment rates (Kf), the attachment rate exerts primary control on the distance of bacterial transport. Hydraulic conductivity (K) also plays a significant role because of its direct relationship to the advective velocity and its typically high degree of spatial variability at field scales. Because Kf is related to the velocity, grain size, and porosity of the medium, as is K, we expect that there exists correlation between these two parameters. Previous investigators have assumed a form of correlation between Kf and ln(K) based in part on reparameterization of clean-bed filtration equations in terms of published relations between grain size, effective porosity, and ln(K). The hypotheses examined here are that (1) field-scale relationships between K and Kf can be developed by combining a number of theoretical and empirical results in the context of a heterogeneous aquifer flow model (following a similar approach to previous investigators with some extensions), and (2) correlation between K and Kf will enhance the distance of field-scale bacterial transport in granular aquifers. We test these hypotheses using detailed numerical models and observations of field-scale bacterial transport in a shallow sandy aquifer within the South Oyster Site near Oyster, Virginia, USA.
Transport processes and mutual interactions of three bacterial strains in saturated porous media
NASA Astrophysics Data System (ADS)
Stumpp, Christine; Lawrence, John R.; Hendry, M. Jim; Maloszewski, Pitor
2010-05-01
Transport processes of the bacterial strains Klebsiella oxytoca, Burkholderia cepacia G4PR-1 and Pseudomonas sp #5 were investigated in saturated column experiments to study the differences in transport characteristics and the mutual interactions of these strains during transport. Soil column experiments (114 mm long x 33 mm in diameter) were conducted with constant water velocities (3.9-5.7 cm/h) through a medium to coarse grained silica sand. All experiments were performed in freshly packed columns in quadruplicate. Chloride was used as tracer to determine the mean transit time, dispersivity and flow rate. It was injected as a pulse into the columns together with the bacterial strains suspended in artificial groundwater medium. In the first setup, each strain was investigated alone. In the second setup, transport processes were performed injecting two strains simultaneously. Finally, the transport characteristics were studied in successive experiments when one bacterium was resident on the sand grains prior to the introduction of the second strain. In all experiments the peak C/Co bacterial concentrations were attenuated with respect to the conservative tracer chloride and a well defined tailing was observed. A one dimensional mathematical model for advective-dispersive transport that accounts for irreversible and reversible sorption was used to analyze the bacterial breakthrough curves and tailing patterns. It was shown that the sorption parameters were different for the three strains that can be explained by the properties of the bacteria. For the species Klebsiella oxytoca and Burkholderia cepacia G4PR-the transport parameters were mostly in the same range independent of the experimental setup. However, Pseudomonas sp #5, which is a motile bacterium, showed differences in the breakthrough curves and sorption parameters during the experiments. The simultaneous and successive experiments indicated an influence on the reversible sorption processes when another
The effects of a perturbed source on contaminant transport near the Weldon Spring quarry
Tomasko, D.
1989-03-01
The effects of a perturbed contamination source at the Weldon Spring quarry in St. Charles County, Missouri, on downstream solute concentrations were investigated using one-dimensional analytical solutions to an advection-dispersion equation developed for both constant-strength and multiple-stepped source functions. A sensitivity study using parameter base-case values and ranges consistent with the geologic conceptualization of the quarry area indicates that the parameters having the greatest effect on predicted concentrations are the distance from the quarry to the point of interest, the average linear groundwater velocity, the contaminant retardation coefficient, and the amplitude and duration of the source perturbation caused by response action activities. Use of base-case parameter value and realistic values for the amplitude and duration of the source perturbation produced a small effect on solute concentrations near the western extremity of the nearby municipal well field, as well as small uncertainties in the predicted results for the assumed model. The effect of simplifying assumptions made in deriving the analytic solution is unknown: use of a multidimensional flow and transport model and additional field work are needed to validate the model. 13 refs., 18 figs.
Symposium on unsaturated flow and transport modeling
Arnold, E.M.; Gee, G.W.; Nelson, R.W.
1982-09-01
This document records the proceedings of a symposium on flow and transport processes in partially saturated groundwater systems, conducted at the Battelle Seattle Research Center on March 22-24, 1982. The symposium was sponsored by the US Nuclear Regulatory Commission for the purpose of assessing the state-of-the-art of flow and transport modeling for use in licensing low-level nuclear waste repositories in partially saturated zones. The first day of the symposium centered around research in flow through partially saturated systems. Papers were presented with the opportunity for questions following each presentation. In addition, after all the talks, a formal panel discussion was held during which written questions were addressed to the panel of the days speakers. The second day of the Symposium was devoted to solute and contaminant transport in partially saturated media in an identical format. Individual papers are abstracted.
Public transport networks: empirical analysis and modeling
NASA Astrophysics Data System (ADS)
von Ferber, C.; Holovatch, T.; Holovatch, Yu.; Palchykov, V.
2009-03-01
Public transport networks of fourteen cities of so far unexplored network size are analyzed in standardized graph representations: the simple graph of the network map, the bipartite graph of routes and stations, and both one mode projections of the latter. Special attention is paid to the inter-relations and spatial embedding of transport routes. This systematic approach reveals rich behavior beyond that of the ubiquitous scale-free complex network. We find strong evidence for structures in PTNs that are counter-intuitive and need to be explained, among these a pronounced diversity in the expression of typical network characteristics within the present sample of cities, a surprising geometrical behavior with respect to the two-dimensional geographical embedding and an unexpected attraction between transport routes. A simple model based on these observations reproduces many of the identified PTN properties by growing networks of attractive self-avoiding walks.
Fire and materials modeling for transportation systems
Skocypec, R.D.; Gritzo, L.A.; Moya, J.L.; Nicolette, V.F.; Tieszen, S.R.; Thomas, R.
1994-10-01
Fire is an important threat to the safety of transportation systems. Therefore, understanding the effects of fire (and its interaction with materials) on transportation systems is crucial to quantifying and mitigating the impact of fire on the safety of those systems. Research and development directed toward improving the fire safety of transportation systems must address a broad range of phenomena and technologies, including: crash dynamics, fuel dispersion, fire environment characterization, material characterization, and system/cargo thermal response modeling. In addition, if the goal of the work is an assessment and/or reduction of risk due to fires, probabilistic risk assessment technology is also required. The research currently underway at Sandia National Laboratories in each of these areas is summarized in this paper.
Molecular modeling of auxin transport inhibitors
Gardner, G.; Black-Schaefer, C.; Bures, M.G. )
1990-05-01
Molecular modeling techniques have been used to study the chemical and steric properties of auxin transport inhibitors. These bind to a specific site on the plant plasma membrane characterized by its affinity for N-1-naphthylphthalamic acid (NPA). A three-dimensional model was derived from critical features of ligands for the NPA receptor, and a suggested binding conformation is proposed. This model, along with three-dimensional structural searching techniques, was then used to search the Abbott corporate database of chemical structures. Of the 467 compounds that satisfied the search criteria, 77 representative molecules were evaluated for their ability to compete for ({sup 3}H)NPA binding to corn microsomal membranes. Nineteen showed activity that ranged from 16 to 85% of the maximum NPA binding. Four of the most active of these, from chemical classes not included in the original compound set, also inhibited polar auxin transport through corn coleoptile sections.
Li, Ru-Zhong; Qian, Jing; Dong, Yu-Hong; Tang, Wen-Kun; Yang, Ji-Wei
2015-02-01
From September to October 2013, five in-stream tracer experiments involving slug additions of chloride were performed in Guanzhenhe Branch, a headwater stream in suburban Hefei. From the perspective of different transport mechanisms such as transient storage, lateral inflow and advection-dispersion, four scenarios were set to analyze the effects of transient storage on solute transport in the drainage ditch. And sensitivity analysis of parameters in OTIS model was conducted. The results showed that transient storage exerted a significant influence on the peak values of simulated chloride concentration breakthrough curves (BTCs) in the main channel, and the REs (relative errors) of peak values in the BTCs ranged from 24.23% to 117.26%, which were much higher than those of the peak times. Meanwhile, the effects on simulated BTCs of transient storage markedly exceeded those of lateral inflow. Correlation analysis results showed that A(s)/A were significantly correlated with the peak value REs and the peak time RE's, respectively. Moreover, the ranking of parameter sensitivity in OTIS model was A > A(s) > α > D.
Li, Ru-Zhong; Qian, Jing; Dong, Yu-Hong; Tang, Wen-Kun; Yang, Ji-Wei
2015-02-01
From September to October 2013, five in-stream tracer experiments involving slug additions of chloride were performed in Guanzhenhe Branch, a headwater stream in suburban Hefei. From the perspective of different transport mechanisms such as transient storage, lateral inflow and advection-dispersion, four scenarios were set to analyze the effects of transient storage on solute transport in the drainage ditch. And sensitivity analysis of parameters in OTIS model was conducted. The results showed that transient storage exerted a significant influence on the peak values of simulated chloride concentration breakthrough curves (BTCs) in the main channel, and the REs (relative errors) of peak values in the BTCs ranged from 24.23% to 117.26%, which were much higher than those of the peak times. Meanwhile, the effects on simulated BTCs of transient storage markedly exceeded those of lateral inflow. Correlation analysis results showed that A(s)/A were significantly correlated with the peak value REs and the peak time RE's, respectively. Moreover, the ranking of parameter sensitivity in OTIS model was A > A(s) > α > D. PMID:26031073
Numerical modelling of ion transport in flames
NASA Astrophysics Data System (ADS)
Han, Jie; Belhi, Memdouh; Bisetti, Fabrizio; Mani Sarathy, S.
2015-11-01
This paper presents a modelling framework to compute the diffusivity and mobility of ions in flames. The (n, 6, 4) interaction potential is adopted to model collisions between neutral and charged species. All required parameters in the potential are related to the polarizability of the species pair via semi-empirical formulas, which are derived using the most recently published data or best estimates. The resulting framework permits computation of the transport coefficients of any ion found in a hydrocarbon flame. The accuracy of the proposed method is evaluated by comparing its predictions with experimental data on the mobility of selected ions in single-component neutral gases. Based on this analysis, the value of a model constant available in the literature is modified in order to improve the model's predictions. The newly determined ion transport coefficients are used as part of a previously developed numerical approach to compute the distribution of charged species in a freely propagating premixed lean CH4/O2 flame. Since a significant scatter of polarizability data exists in the literature, the effects of changes in polarizability on ion transport properties and the spatial distribution of ions in flames are explored. Our analysis shows that changes in polarizability propagate with decreasing effect from binary transport coefficients to species number densities. We conclude that the chosen polarizability value has a limited effect on the ion distribution in freely propagating flames. We expect that the modelling framework proposed here will benefit future efforts in modelling the effect of external voltages on flames. Supplemental data for this article can be accessed at http://dx.doi.org/10.1080/13647830.2015.1090018.
Mesoscopic Modeling of Reactive Transport Processes
NASA Astrophysics Data System (ADS)
Kang, Q.; Chen, L.; Deng, H.
2012-12-01
Reactive transport processes involving precipitation and/or dissolution are pervasive in geochemical, biological and engineered systems. Typical examples include self-assembled patterns such as Liesegang rings or bands, cones of stalactites in limestones caves, biofilm growth in aqueous environment, formation of mineral deposits in boilers and heat exchangers, uptake of toxic metal ions from polluted water by calcium carbonate, and mineral trapping of CO2. Compared to experimental studies, a numerical approach enables a systematic study of the reaction kinetics, mass transport, and mechanisms of nucleation and crystal growth, and hence provides a detailed description of reactive transport processes. In this study, we enhance a previously developed lattice Boltzmann pore-scale model by taking into account the nucleation process, and develop a mesoscopic approach to simulate reactive transport processes involving precipitation and/or dissolution of solid phases. The model is then used to simulate the formation of Liesegang precipitation patterns and investigate the effects of gel on the morphology of the precipitates. It is shown that this model can capture the porous structures of the precipitates and can account for the effects of the gel concentration and material. A wide range of precipitation patterns is predicted under different gel concentrations, including regular bands, treelike patterns, and for the first time with numerical models, transition patterns from regular bands to treelike patterns. The model is also applied to study the effect of secondary precipitate on the dissolution of primary mineral. Several types of dissolution and precipitation processes are identified based on the morphology and structures of the precipitates and on the extent to which the precipitates affect the dissolution of the primary mineral. Finally the model is applied to study the formation of pseudomorph. It is demonstrated for the first time by numerical simulation that a
Modeling multispecies reactive transport in ground water
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.
Brian A. Ebel; John R. Nimmo
2009-09-11
Traveltimes for contaminant transport by water from a point in the unsaturated zone to the saturated zone are a concern at Rainier Mesa and Shoshone Mountain in the Nevada Test Site, Nevada. Where nuclear tests were conducted in the unsaturated zone, contaminants must traverse hundreds of meters of variably saturated rock before they enter the saturated zone in the carbonate rock, where the regional groundwater system has the potential to carry them substantial distances to a location of concern. The unsaturated-zone portion of the contaminant transport path may cause a significant delay, in addition to the time required to travel within the saturated zone, and thus may be important in the overall evaluation of the potential hazard from contamination. Downward contaminant transport through the unsaturated zone occurs through various processes and pathways; this can lead to a broad distribution of contaminant traveltimes, including exceedingly slow and unexpectedly fast extremes. Though the bulk of mobile contaminant arrives between the time-scale end members, the fastest contaminant transport speed, in other words the speed determined by the combination of possible processes and pathways that would bring a measureable quantity of contaminant to the aquifer in the shortest time, carries particular regulatory significance because of its relevance in formulating the most conservative hazard-prevention scenarios. Unsaturated-zone flow is usually modeled as a diffusive process responding to gravity and pressure gradients as mediated by the unsaturated hydraulic properties of the materials traversed. The mathematical formulation of the diffuse-flow concept is known as Richards' equation, which when coupled to a solute transport equation, such as the advection-dispersion equation, provides a framework to simulate contaminant migration in the unsaturated zone. In recent decades awareness has increased that much fluid flow and contaminant transport within the unsaturated
Ebel, Brian A.; Nimmo, John R.
2009-01-01
Traveltimes for contaminant transport by water from a point in the unsaturated zone to the saturated zone are a concern at Rainier Mesa and Shoshone Mountain in the Nevada Test Site, Nevada. Where nuclear tests were conducted in the unsaturated zone, contaminants must traverse hundreds of meters of variably saturated rock before they enter the saturated zone in the carbonate rock, where the regional groundwater system has the potential to carry them substantial distances to a location of concern. The unsaturated-zone portion of the contaminant transport path may cause a significant delay, in addition to the time required to travel within the saturated zone, and thus may be important in the overall evaluation of the potential hazard from contamination. Downward contaminant transport through the unsaturated zone occurs through various processes and pathways; this can lead to a broad distribution of contaminant traveltimes, including exceedingly slow and unexpectedly fast extremes. Though the bulk of mobile contaminant arrives between the time-scale end members, the fastest contaminant transport speed, in other words the speed determined by the combination of possible processes and pathways that would bring a measureable quantity of contaminant to the aquifer in the shortest time, carries particular regulatory significance because of its relevance in formulating the most conservative hazard-prevention scenarios. Unsaturated-zone flow is usually modeled as a diffusive process responding to gravity and pressure gradients as mediated by the unsaturated hydraulic properties of the materials traversed. The mathematical formulation of the diffuse-flow concept is known as Richards' equation, which when coupled to a solute transport equation, such as the advection-dispersion equation, provides a framework to simulate contaminant migration in the unsaturated zone. In recent decades awareness has increased that much fluid flow and contaminant transport within the unsaturated
Turbulent transport models for scramjet flowfields
NASA Technical Reports Server (NTRS)
Sindir, M. M.; Harsha, P. T.
1984-01-01
Turbulence modeling approaches were examined from the standpoint of their capability to predict the complex flowfield features observed in scramjet combustions. Thus, for example, the accuracy of each turbulence model, with respect to the prediction of recirculating flows, was examined. It was observed that for large diameter ratio axisymmetric sudden expansion flows, a choice of turbulence model was not critical because of the domination of their flowfields by pressure forces. For low diameter ratio axisymmetric sudden expansions and planar backward-facing steps flows, where turbulent shear stresses are of greater significance, the algebraic Reynolds stress approach, modified to increase its sensitivity to streamline curvature, was found to provide the best results. Results of the study also showed that strongly swirling flows provide a stringent test of turbulence model assumptions. Thus, although flows with very high swirl are not of great practical interest, they are useful for turbulence model development. Finally, it was also noted that numerical flowfields solution techniques have a strong interrelation with turbulence models, particularly with the turbulent transport models which involve source-dominated transport equations.
Variational multiscale models for charge transport
Wei, Guo-Wei; Zheng, Qiong; Chen, Zhan; Xia, Kelin
2012-01-01
This work presents a few variational multiscale models for charge transport in complex physical, chemical and biological systems and engineering devices, such as fuel cells, solar cells, battery cells, nanofluidics, transistors and ion channels. An essential ingredient of the present models, introduced in an earlier paper (Bulletin of Mathematical Biology, 72, 1562-1622, 2010), is the use of differential geometry theory of surfaces as a natural means to geometrically separate the macroscopic domain from the microscopic domain, meanwhile, dynamically couple discrete and continuum descriptions. Our main strategy is to construct the total energy functional of a charge transport system to encompass the polar and nonpolar free energies of solvation, and chemical potential related energy. By using the Euler-Lagrange variation, coupled Laplace-Beltrami and Poisson-Nernst-Planck (LB-PNP) equations are derived. The solution of the LB-PNP equations leads to the minimization of the total free energy, and explicit profiles of electrostatic potential and densities of charge species. To further reduce the computational complexity, the Boltzmann distribution obtained from the Poisson-Boltzmann (PB) equation is utilized to represent the densities of certain charge species so as to avoid the computationally expensive solution of some Nernst-Planck (NP) equations. Consequently, the coupled Laplace-Beltrami and Poisson-Boltzmann-Nernst-Planck (LB-PBNP) equations are proposed for charge transport in heterogeneous systems. A major emphasis of the present formulation is the consistency between equilibrium LB-PB theory and non-equilibrium LB-PNP theory at equilibrium. Another major emphasis is the capability of the reduced LB-PBNP model to fully recover the prediction of the LB-PNP model at non-equilibrium settings. To account for the fluid impact on the charge transport, we derive coupled Laplace-Beltrami, Poisson-Nernst-Planck and Navier-Stokes equations from the variational principle
Resistive Plate Chambers: electron transport and modeling
NASA Astrophysics Data System (ADS)
Bošnjaković, D.; Petrović, Z. Lj; Dujko, S.
2014-12-01
We study the electron transport in gas mixtures used by Resistive Plate Chambers (RPCs) in high energy physics experiments at CERN. Calculations are performed using a multi term theory for solving the Boltzmann equation. We identify the effects induced by non-conservative nature of electron attachment, including attachment heating of electrons and negative differential conductivity (NDC). NDC was observed only in the bulk component of drift velocity. Using our Monte Carlo technique, we calculate the spatially resolved transport properties in order to investigate the origin of these effects. We also present our microscopic approach to modeling of RPCs which is based on Monte Carlo method. Calculated results for a timing RPC show good agreement with an analytical model and experimental data. Different cross section sets for electron scattering in C2H2F4 are used for comparison and analysis.
NASA Astrophysics Data System (ADS)
Younes, A.; Delay, F.; Fajraoui, N.; Fahs, M.; Mara, T. A.
2016-08-01
The concept of dual flowing continuum is a promising approach for modeling solute transport in porous media that includes biofilm phases. The highly dispersed transit time distributions often generated by these media are taken into consideration by simply stipulating that advection-dispersion transport occurs through both the porous and the biofilm phases. Both phases are coupled but assigned with contrasting hydrodynamic properties. However, the dual flowing continuum suffers from intrinsic equifinality in the sense that the outlet solute concentration can be the result of several parameter sets of the two flowing phases. To assess the applicability of the dual flowing continuum, we investigate how the model behaves with respect to its parameters. For the purpose of this study, a Global Sensitivity Analysis (GSA) and a Statistical Calibration (SC) of model parameters are performed for two transport scenarios that differ by the strength of interaction between the flowing phases. The GSA is shown to be a valuable tool to understand how the complex system behaves. The results indicate that the rate of mass transfer between the two phases is a key parameter of the model behavior and influences the identifiability of the other parameters. For weak mass exchanges, the output concentration is mainly controlled by the velocity in the porous medium and by the porosity of both flowing phases. In the case of large mass exchanges, the kinetics of this exchange also controls the output concentration. The SC results show that transport with large mass exchange between the flowing phases is more likely affected by equifinality than transport with weak exchange. The SC also indicates that weakly sensitive parameters, such as the dispersion in each phase, can be accurately identified. Removing them from calibration procedures is not recommended because it might result in biased estimations of the highly sensitive parameters.
A semi-analytical solution for simulating contaminant transport subject to chain-decay reactions.
Sudicky, Edward A; Hwang, Hyoun-Tae; Illman, Walter A; Wu, Yu-Shu; Kool, Jan B; Huyakorn, Peter
2013-01-01
We present a set of new, semi-analytical solutions to simulate three-dimensional contaminant transport subject to first-order chain-decay reactions. The aquifer is assumed to be areally semi-infinite, but finite in thickness. The analytical solution can treat the transformation of contaminants into daughter products, leading to decay chains consisting of multiple contaminant species and various reaction pathways. The solution in its current form is capable of accounting for up to seven species and four decay levels. The complex pathways are represented by means of first-order decay and production terms, while branching ratios account for decay stoichiometry. Besides advection, dispersion, bio-chemical or radioactive decay and daughter product formation, the model also accounts for sorption of contaminants on the aquifer solid phase with each species having a different retardation factor. First-type contaminant boundary conditions are utilized at the source (x=0 m) and can be either constant-in-time for each species, or the concentration can be allowed to undergo first-order decay. The solutions are obtained by exponential Fourier, Fourier cosine and Laplace transforms. Limiting forms of the solutions can be obtained in closed form, but we evaluate the general solutions by numerically inverting the analytical solutions in exponential Fourier and Laplace transform spaces. Various cases are generated and the solutions are verified against the HydroGeoSphere numerical model.
Modelling sediment clasts transport during landscape evolution
NASA Astrophysics Data System (ADS)
Carretier, Sébastien; Martinod, Pierre; Reich, Martin; Godderis, Yves
2016-03-01
Over thousands to millions of years, the landscape evolution is predicted by models based on fluxes of eroded, transported and deposited material. The laws describing these fluxes, corresponding to averages over many years, are difficult to prove with the available data. On the other hand, sediment dynamics are often tackled by studying the distribution of certain grain properties in the field (e.g. heavy metals, detrital zircons, 10Be in gravel, magnetic tracers). There is a gap between landscape evolution models based on fluxes and these field data on individual clasts, which prevent the latter from being used to calibrate the former. Here we propose an algorithm coupling the landscape evolution with mobile clasts. Our landscape evolution model predicts local erosion, deposition and transfer fluxes resulting from hillslope and river processes. Clasts of any size are initially spread in the basement and are detached, moved and deposited according to probabilities using these fluxes. Several river and hillslope laws are studied. Although the resulting mean transport rate of the clasts does not depend on the time step or the model cell size, our approach is limited by the fact that their scattering rate is cell-size-dependent. Nevertheless, both their mean transport rate and the shape of the scattering-time curves fit the predictions. Different erosion-transport laws generate different clast movements. These differences show that studying the tracers in the field may provide a way to establish these laws on the hillslopes and in the rivers. Possible applications include the interpretation of cosmogenic nuclides in individual gravel deposits, provenance analyses, placers, sediment coarsening or fining, the relationship between magnetic tracers in rivers and the river planform, and the tracing of weathered sediment.
Abstracts of the symposium on unsaturated flow and transport modeling
Not Available
1982-03-01
Abstract titles are: Recent developments in modeling variably saturated flow and transport; Unsaturated flow modeling as applied to field problems; Coupled heat and moisture transport in unsaturated soils; Influence of climatic parameters on movement of radionuclides in a multilayered saturated-unsaturated media; Modeling water and solute transport in soil containing roots; Simulation of consolidation in partially saturated soil materials; modeling of water and solute transport in unsaturated heterogeneous fields; Fluid dynamics and mass transfer in variably-saturated porous media; Solute transport through soils; One-dimensional analytical transport modeling; Convective transport of ideal tracers in unsaturated soils; Chemical transport in macropore-mesopore media under partially saturated conditions; Influence of the tension-saturated zone on contaminant migration in shallow water regimes; Influence of the spatial distribution of velocities in porous media on the form of solute transport; Stochastic vs deterministic models for solute movement in the field; and Stochastic analysis of flow and solute transport. (DMC)
A velocity-dependent anomalous radial transport model for (2-D, 2-V) kinetic transport codes
NASA Astrophysics Data System (ADS)
Bodi, Kowsik; Krasheninnikov, Sergei; Cohen, Ron; Rognlien, Tom
2008-11-01
Plasma turbulence constitutes a significant part of radial plasma transport in magnetically confined plasmas. This turbulent transport is modeled in the form of anomalous convection and diffusion coefficients in fluid transport codes. There is a need to model the same in continuum kinetic edge codes [such as the (2-D, 2-V) transport version of TEMPEST, NEO, and the code being developed by the Edge Simulation Laboratory] with non-Maxwellian distributions. We present an anomalous transport model with velocity-dependent convection and diffusion coefficients leading to a diagonal transport matrix similar to that used in contemporary fluid transport models (e.g., UEDGE). Also presented are results of simulations corresponding to radial transport due to long-wavelength ExB turbulence using a velocity-independent diffusion coefficient. A BGK collision model is used to enable comparison with fluid transport codes.
Discrete element modelling of bedload transport
NASA Astrophysics Data System (ADS)
Loyer, A.; Frey, P.
2011-12-01
Discrete element modelling (DEM) has been widely used in solid mechanics and in granular physics. In this type of modelling, each individual particle is taken into account and intergranular interactions are modelled with simple laws (e.g. Coulomb friction). Gravity and contact forces permit to solve the dynamical behaviour of the system. DEM is interesting to model configurations and access to parameters not directly available in laboratory experimentation, hence the term "numerical experimentations" sometimes used to describe DEM. DEM was used to model bedload transport experiments performed at the particle scale with spherical glass beads in a steep and narrow flume. Bedload is the larger material that is transported on the bed on stream channels. It has a great geomorphic impact. Physical processes ruling bedload transport and more generally coarse-particle/fluid systems are poorly known, arguably because granular interactions have been somewhat neglected. An existing DEM code (PFC3D) already computing granular interactions was used. We implemented basic hydrodynamic forces to model the fluid interactions (buoyancy, drag, lift). The idea was to use the minimum number of ingredients to match the experimental results. Experiments were performed with one-size and two-size mixtures of coarse spherical glass beads entrained by a shallow turbulent and supercritical water flow down a steep channel with a mobile bed. The particle diameters were 4 and 6mm, the channel width 6.5mm (about the same width as the coarser particles) and the channel inclination was typically 10%. The water flow rate and the particle rate were kept constant at the upstream entrance and adjusted to obtain bedload transport equilibrium. Flows were filmed from the side by a high-speed camera. Using image processing algorithms made it possible to determine the position, velocity and trajectory of both smaller and coarser particles. Modelled and experimental particle velocity and concentration depth
Meeting in Korea: WASP Transport Modeling and WASP Ecological Modeling
A combination of lectures, demonstrations, and hands-on excercises will be used to introduce pollutant transport modeling with the U.S. EPA's general water quality model, WASP (Water Quality Analysis Simulation Program). WASP features include a user-friendly Windows-based interfa...
Meeting in Turkey: WASP Transport Modeling and WASP Ecological Modeling
A combination of lectures, demonstrations, and hands-on excercises will be used to introduce pollutant transport modeling with the U.S. EPA's general water quality model, WASP (Water Quality Analysis Simulation Program). WASP features include a user-friendly Windows-based interfa...
Thermal Transport Model for Heat Sink Design
NASA Technical Reports Server (NTRS)
Chervenak, James A.; Kelley, Richard L.; Brown, Ari D.; Smith, Stephen J.; Kilbourne, Caroline a.
2009-01-01
A document discusses the development of a finite element model for describing thermal transport through microcalorimeter arrays in order to assist in heat-sinking design. A fabricated multi-absorber transition edge sensor (PoST) was designed in order to reduce device wiring density by a factor of four. The finite element model consists of breaking the microcalorimeter array into separate elements, including the transition edge sensor (TES) and the silicon substrate on which the sensor is deposited. Each element is then broken up into subelements, whose surface area subtends 10 10 microns. The heat capacity per unit temperature, thermal conductance, and thermal diffusivity of each subelement are the model inputs, as are the temperatures of each subelement. Numerical integration using the Finite in Time Centered in Space algorithm of the thermal diffusion equation is then performed in order to obtain a temporal evolution of the subelement temperature. Thermal transport across interfaces is modeled using a thermal boundary resistance obtained using the acoustic mismatch model. The document concludes with a discussion of the PoST fabrication. PoSTs are novel because they enable incident x-ray position sensitivity with good energy resolution and low wiring density.
Modeling VOC transport in simulated waste drums
Liekhus, K.J.; Gresham, G.L.; Peterson, E.S.; Rae, C.; Hotz, N.J.; Connolly, M.J.
1993-06-01
A volatile organic compound (VOC) transport model has been developed to describe unsteady-state VOC permeation and diffusion within a waste drum. Model equations account for three primary mechanisms for VOC transport from a void volume within the drum. These mechanisms are VOC permeation across a polymer boundary, VOC diffusion across an opening in a volume boundary, and VOC solubilization in a polymer boundary. A series of lab-scale experiments was performed in which the VOC concentration was measured in simulated waste drums under different conditions. A lab-scale simulated waste drum consisted of a sized-down 55-gal metal drum containing a modified rigid polyethylene drum liner. Four polyethylene bags were sealed inside a large polyethylene bag, supported by a wire cage, and placed inside the drum liner. The small bags were filled with VOC-air gas mixture and the VOC concentration was measured throughout the drum over a period of time. Test variables included the type of VOC-air gas mixtures introduced into the small bags, the small bag closure type, and the presence or absence of a variable external heat source. Model results were calculated for those trials where the VOC permeability had been measured. Permeabilities for five VOCs [methylene chloride, 1,1,2-trichloro-1,2,2-trifluoroethane (Freon-113), 1,1,1-trichloroethane, carbon tetrachloride, and trichloroethylene] were measured across a polyethylene bag. Comparison of model and experimental results of VOC concentration as a function of time indicate that model accurately accounts for significant VOC transport mechanisms in a lab-scale waste drum.
Modeling of radon transport in unsaturated soil
Chen, C.; Thomas, D.M.; Green, R.
1995-08-10
This study applies a recently developed model, LEACHV, to simulate transport of radon through unsaturated soil and compares calculated soil radon activities against field-measured values. For volatile and gas phase transport, LEACHV is modified from LEACHP, a pesticide version of LEACHM, as well-documented one-dimensional model for water and chemical movement through unsaturated soil. LEACHV adds consideration of air temperature changes and air flow driven by barometric pressure change to the other soil variables currently used in LEACHP. It applies diurnal barometric pressure and air temperature changes to reflect more accurately the typical field conditions, Sensitivity analysis and simulated results have clearly demonstrated the relative importance of barometric pressure change, rainfall events, changes in water content, gas advection, and radon source term in radon transport process. Comparisons among simulated results illustrated that the importance of barometric pressure change and its pumping phenomenon produces both fluctuation in soil gas radon activities and an elevation of the long-term average radon activity in shallow soils of an equal magnitude to the disturbed source parameter. Comparisons between measured and simulated soil radon activities showed that LEACHV can provide realistic estimates of radon activity concentration in the soil profile. 41 refs., 10 figs., 2 tabs.
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.
Modeling of TCE diffusion to the atmosphere and distribution in plant stems.
Ma, Xingmao; Burken, Joel
2004-09-01
Fate of chlorinated solvents in phytoremediation has been delineated by many discoveries made in recent years. Plant uptake, metabolism, rhizosphere degradation, accumulation, and volatilization were shown to occur to differing degrees for many organic contaminants including chlorinated solvents. Among these mechanistic findings, recent research confirmed that volatile organic compounds (VOCs) volatilize from stems and that the resulting diffusive flux to the atmosphere is related to exposure concentration and to height up the stem. A comprehensive model was developed based upon all identified fate and transport mechanisms for VOCs, including translocation in the xylem flow and diffusion. The dispersion and diffusion in the radial direction were considered as one process (effective diffusion) as the two could not be investigated individually. The mechanism-based model mathematically indicates an exponential decrease of concentrations with height. While an analytic solution for the comprehensive model was not attained, it can serve as a starting point for other modeling efforts. The comprehensive model was simplified in this work for practical application to experimentally obtained data on trichloroethylene (TCE) fate. Model output correlated well with experimental results, and effective diffusivities for TCE in plant tissues were obtained through the model calibrations. The simplified model approximated TCE concentrations in the transpiration stream as well as TCE volatilization to the atmosphere. Xylem transport, including advection, dispersion, and diffusion through cell walls with subsequent volatilization to the atmosphere, is a major fate for VOCs in phytoremediation. PMID:15461166
Modeling Electrical Transport through Nucleic Acids
NASA Astrophysics Data System (ADS)
Qi, Jianqing
Nucleic acids play a vital role in many biological systems and activities. In recent years, engineers and scientists have been interested in studying their electrical properties. The motivation for these studies stems from the following facts: (1) the bases, which form the building blocks of nucleic acids, have unique ionization potentials. Further, nucleic acids are one of the few nanomaterials that can be reproducibly manufactured with a high degree of accuracy (though admittedly their placement at desired locations remains a challenge). As a result, designed strands with specific sequences may offer unique device properties; (2) electrical methods offer potential for sequencing nucleic acids based on a single molecule; (3) electrical methods for disease detection based on the current flowing through nucleic acids are beginning to be demonstrated. While experiments in the above mentioned areas is promising, a deeper understanding of the electrical current flow through the nucleic acids needs to be developed. The modeling of current flowing in these molecules is complex because: (1) they are based on atomic scale contacts between nucleic acids and metal, which cannot be reproducibly built; (2) the conductivity of nucleic acids is easily influenced by the environment, which is constantly changing; and (3) the nucleic acids by themselves are floppy. This thesis focuses on the modeling of electrical transport through nucleic acids that are connected to two metal electrodes at nanoscale. We first develop a decoherent transport model for the double-stranded helix based on the Landauer-Buttiker framework. This model is rationalized by comparison with an experiment that measured the conductance of four different DNA strands. The developed model is then used to study the: (1) potential to make barriers and wells for quantum transport using specifically engineered sequences; (2) change in the electrical properties of a specific DNA strand with and without methylation; (3
Io Volcanism: Modeling Vapor And Heat Transport
NASA Astrophysics Data System (ADS)
Allen, Daniel R.; Howell, R. R.
2010-10-01
Loki is a large, active volcanic source on Jupiter's moon, Io, whose overall temperatures are well explained by current cooling models, but there are unexplainable subtleties. Using the SO2 atmospheric models of Ingersoll (1989) as a starting point, we are investigating how volatiles, specifically sulfur, are transported on the surface and how they modify the temperatures at Loki and other volcanoes. Voyager images reveal light colored deposits, colloquially called "sulfur bergs,” on Loki's dark patera floor that may be sulfur fumaroles. Galileo images show the presence of red short-chain sulfur deposits around the patera. We are investigating the mechanisms that lead to these features. The light deposits are a few kilometers across. Calculations of the mean free paths for day time conditions on Io indicate lengths on the order of 0.1 km while poorly constrained night time conditions indicate mean free paths about 100 times greater, on the order of what is needed to produce the deposits under ballistic conditions. Preliminary calculations reveal horizontal transport length scales for diffuse transport in a collisional atmosphere of approximately 30 km for sublimating S8 sulfur at 300 K. These length scales would be sufficient to move the sulfur from the warm patera floor to the locations of the red sulfur deposits. At a typical Loki temperature of 300 K, the sublimation/evaporation rate of S8 is a few tens of microns/day. It then requires just a few days to deposit an optically thick 100 µm layer of material. Preliminary length scales and sublimation rates are thus of sufficient scale to produce the deposits. Investigations into the sulfur transport and its effect on temperature are ongoing.
Investigation of flow and transport processes at the MADE site using ensemble Kalman filter
NASA Astrophysics Data System (ADS)
Liu, Gaisheng; Chen, Yan; Zhang, Dongxiao
2008-07-01
In this work the ensemble Kalman filter (EnKF) is applied to investigate the flow and transport processes at the macro-dispersion experiment (MADE) site in Columbus, MS. The EnKF is a sequential data assimilation approach that adjusts the unknown model parameter values based on the observed data with time. The classic advection-dispersion (AD) and the dual-domain mass transfer (DDMT) models are employed to analyze the tritium plume during the second MADE tracer experiment. The hydraulic conductivity ( K), longitudinal dispersivity in the AD model, and mass transfer rate coefficient and mobile porosity ratio in the DDMT model, are estimated in this investigation. Because of its sequential feature, the EnKF allows for the temporal scaling of transport parameters during the tritium concentration analysis. Inverse simulation results indicate that for the AD model to reproduce the extensive spatial spreading of the tritium observed in the field, the K in the downgradient area needs to be increased significantly. The estimated K in the AD model becomes an order of magnitude higher than the in situ flowmeter measurements over a large portion of media. On the other hand, the DDMT model gives an estimation of K that is much more comparable with the flowmeter values. In addition, the simulated concentrations by the DDMT model show a better agreement with the observed values. The root mean square (RMS) between the observed and simulated tritium plumes is 0.77 for the AD model and 0.45 for the DDMT model at 328 days. Unlike the AD model, which gives inconsistent K estimates at different times, the DDMT model is able to invert the K values that consistently reproduce the observed tritium concentrations through all times.
Investigation of flow and transport processes at the MADE site using ensemble Kalman filter
Liu, Gaisheng; Chen, Y.; Zhang, Dongxiao
2008-01-01
In this work the ensemble Kalman filter (EnKF) is applied to investigate the flow and transport processes at the macro-dispersion experiment (MADE) site in Columbus, MS. The EnKF is a sequential data assimilation approach that adjusts the unknown model parameter values based on the observed data with time. The classic advection-dispersion (AD) and the dual-domain mass transfer (DDMT) models are employed to analyze the tritium plume during the second MADE tracer experiment. The hydraulic conductivity (K), longitudinal dispersivity in the AD model, and mass transfer rate coefficient and mobile porosity ratio in the DDMT model, are estimated in this investigation. Because of its sequential feature, the EnKF allows for the temporal scaling of transport parameters during the tritium concentration analysis. Inverse simulation results indicate that for the AD model to reproduce the extensive spatial spreading of the tritium observed in the field, the K in the downgradient area needs to be increased significantly. The estimated K in the AD model becomes an order of magnitude higher than the in situ flowmeter measurements over a large portion of media. On the other hand, the DDMT model gives an estimation of K that is much more comparable with the flowmeter values. In addition, the simulated concentrations by the DDMT model show a better agreement with the observed values. The root mean square (RMS) between the observed and simulated tritium plumes is 0.77 for the AD model and 0.45 for the DDMT model at 328 days. Unlike the AD model, which gives inconsistent K estimates at different times, the DDMT model is able to invert the K values that consistently reproduce the observed tritium concentrations through all times. ?? 2008 Elsevier Ltd. All rights reserved.
3 Lectures: "Lagrangian Models", "Numerical Transport Schemes", and "Chemical and Transport Models"
NASA Technical Reports Server (NTRS)
Douglass, A.
2005-01-01
The topics for the three lectures for the Canadian Summer School are Lagrangian Models, numerical transport schemes, and chemical and transport models. In the first lecture I will explain the basic components of the Lagrangian model (a trajectory code and a photochemical code), the difficulties in using such a model (initialization) and show some applications in interpretation of aircraft and satellite data. If time permits I will show some results concerning inverse modeling which is being used to evaluate sources of tropospheric pollutants. In the second lecture I will discuss one of the core components of any grid point model, the numerical transport scheme. I will explain the basics of shock capturing schemes, and performance criteria. I will include an example of the importance of horizontal resolution to polar processes. We have learned from NASA's global modeling initiative that horizontal resolution matters for predictions of the future evolution of the ozone hole. The numerical scheme will be evaluated using performance metrics based on satellite observations of long-lived tracers. The final lecture will discuss the evolution of chemical transport models over the last decade. Some of the problems with assimilated winds will be demonstrated, using satellite data to evaluate the simulations.
A soil-plant model applied to phytoremediation of metals.
Lugli, Francesco; Mahler, Claudio Fernando
2016-01-01
This study reports a phytoremediation pot experiment using an open-source program. Unsaturated water flow was described by the Richards' equation and solute transport by the advection-dispersion equation. Sink terms in the governing flow and transport equations accounted for root water and solute uptake, respectively. Experimental data were related to application of Vetiver grass to soil contaminated by metal ions. Sensitivity analysis revealed that due to the specific experimental set-up (bottom flux not allowed), hydraulic model parameters did not influence root water (and contaminant) uptake. In contrast, the results were highly correlated with plant solar radiation interception efficiency (leaf area index). The amounts of metals accumulated in the plant tissue were compared to numerical values of cumulative uptake. Pb(2+) and Zn(2+) uptake was satisfactorily described using a passive model. However, for Ni(2+) and Cd(2+), a specific calibration of the active uptake model was necessary. Calibrated MM parameters for Ni(2+), Cd(2+), and Pb(2+) were compared to values in the literature, generally suggesting lower rates and saturation advance. A parameter (saturation ratio) was introduced to assess the efficiency of contaminant uptake. Numerical analysis, applying actual field conditions, showed the limitation of the active model for being independent of the transpiration rate.
A soil-plant model applied to phytoremediation of metals.
Lugli, Francesco; Mahler, Claudio Fernando
2016-01-01
This study reports a phytoremediation pot experiment using an open-source program. Unsaturated water flow was described by the Richards' equation and solute transport by the advection-dispersion equation. Sink terms in the governing flow and transport equations accounted for root water and solute uptake, respectively. Experimental data were related to application of Vetiver grass to soil contaminated by metal ions. Sensitivity analysis revealed that due to the specific experimental set-up (bottom flux not allowed), hydraulic model parameters did not influence root water (and contaminant) uptake. In contrast, the results were highly correlated with plant solar radiation interception efficiency (leaf area index). The amounts of metals accumulated in the plant tissue were compared to numerical values of cumulative uptake. Pb(2+) and Zn(2+) uptake was satisfactorily described using a passive model. However, for Ni(2+) and Cd(2+), a specific calibration of the active uptake model was necessary. Calibrated MM parameters for Ni(2+), Cd(2+), and Pb(2+) were compared to values in the literature, generally suggesting lower rates and saturation advance. A parameter (saturation ratio) was introduced to assess the efficiency of contaminant uptake. Numerical analysis, applying actual field conditions, showed the limitation of the active model for being independent of the transpiration rate. PMID:26457927
Can contaminant transport models predict breakthrough?
Peng, Wei-Shyuan; Hampton, Duane R.; Konikow, Leonard F.; Kambham, Kiran; Benegar, Jeffery J.
2000-01-01
A solute breakthrough curve measured during a two-well tracer test was successfully predicted in 1986 using specialized contaminant transport models. Water was injected into a confined, unconsolidated sand aquifer and pumped out 125 feet (38.3 m) away at the same steady rate. The injected water was spiked with bromide for over three days; the outflow concentration was monitored for a month. Based on previous tests, the horizontal hydraulic conductivity of the thick aquifer varied by a factor of seven among 12 layers. Assuming stratified flow with small dispersivities, two research groups accurately predicted breakthrough with three-dimensional (12-layer) models using curvilinear elements following the arc-shaped flowlines in this test. Can contaminant transport models commonly used in industry, that use rectangular blocks, also reproduce this breakthrough curve? The two-well test was simulated with four MODFLOW-based models, MT3D (FD and HMOC options), MODFLOWT, MOC3D, and MODFLOW-SURFACT. Using the same 12 layers and small dispersivity used in the successful 1986 simulations, these models fit almost as accurately as the models using curvilinear blocks. Subtle variations in the curves illustrate differences among the codes. Sensitivities of the results to number and size of grid blocks, number of layers, boundary conditions, and values of dispersivity and porosity are briefly presented. The fit between calculated and measured breakthrough curves degenerated as the number of layers and/or grid blocks decreased, reflecting a loss of model predictive power as the level of characterization lessened. Therefore, the breakthrough curve for most field sites can be predicted only qualitatively due to limited characterization of the hydrogeology and contaminant source strength.
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
Risk management model in road transport systems
NASA Astrophysics Data System (ADS)
Sakhapov, R. L.; Nikolaeva, R. V.; Gatiyatullin, M. H.; Makhmutov, M. M.
2016-08-01
The article presents the results of a study of road safety indicators that influence the development and operation of the transport system. Road safety is considered as a continuous process of risk management. Authors constructed a model that relates the social risks of a major road safety indicator - the level of motorization. The model gives a fairly accurate assessment of the level of social risk for any given level of motorization. Authors calculated the dependence of the level of socio-economic costs of accidents and injured people in them. The applicability of the concept of socio-economic damage is caused by the presence of a linear relationship between the natural and economic indicators damage from accidents. The optimization of social risk is reduced to finding the extremum of the objective function that characterizes the economic effect of the implementation of measures to improve safety. The calculations make it possible to maximize the net present value, depending on the costs of improving road safety, taking into account socio-economic damage caused by accidents. The proposed econometric models make it possible to quantify the efficiency of the transportation system, allow to simulate the change in road safety indicators.
Modeling charge transport in organic photovoltaic materials.
Nelson, Jenny; Kwiatkowski, Joe J; Kirkpatrick, James; Frost, Jarvist M
2009-11-17
The performance of an organic photovoltaic cell depends critically on the mobility of charge carriers within the constituent molecular semiconductor materials. However, a complex combination of phenomena that span a range of length and time scales control charge transport in disordered organic semiconductors. As a result, it is difficult to rationalize charge transport properties in terms of material parameters. Until now, efforts to improve charge mobilities in molecular semiconductors have proceeded largely by trial and error rather than through systematic design. However, recent developments have enabled the first predictive simulation studies of charge transport in disordered organic semiconductors. This Account describes a set of computational methods, specifically molecular modeling methods, to simulate molecular packing, quantum chemical calculations of charge transfer rates, and Monte Carlo simulations of charge transport. Using case studies, we show how this combination of methods can reproduce experimental mobilities with few or no fitting parameters. Although currently applied to material systems of high symmetry or well-defined structure, further developments of this approach could address more complex systems such anisotropic or multicomponent solids and conjugated polymers. Even with an approximate treatment of packing disorder, these computational methods simulate experimental mobilities within an order of magnitude at high electric fields. We can both reproduce the relative values of electron and hole mobility in a conjugated small molecule and rationalize those values based on the symmetry of frontier orbitals. Using fully atomistic molecular dynamics simulations of molecular packing, we can quantitatively replicate vertical charge transport along stacks of discotic liquid crystals which vary only in the structure of their side chains. We can reproduce the trends in mobility with molecular weight for self-organizing polymers using a cheap, coarse
A space transportation system operations model
NASA Technical Reports Server (NTRS)
Morris, W. Douglas; White, Nancy H.
1987-01-01
Presented is a description of a computer program which permits assessment of the operational support requirements of space transportation systems functioning in both a ground- and space-based environment. The scenario depicted provides for the delivery of payloads from Earth to a space station and beyond using upper stages based at the station. Model results are scenario dependent and rely on the input definitions of delivery requirements, task times, and available resources. Output is in terms of flight rate capabilities, resource requirements, and facility utilization. A general program description, program listing, input requirements, and sample output are included.
Conceptual and Numerical Models for UZ Flow and Transport
H. Liu
2000-03-03
The purpose of this Analysis/Model Report (AMR) is to document the conceptual and numerical models used for modeling of unsaturated zone (UZ) fluid (water and air) flow and solute transport processes. This is in accordance with ''AMR Development Plan for U0030 Conceptual and Numerical Models for Unsaturated Zone (UZ) Flow and Transport Processes, Rev 00''. The conceptual and numerical modeling approaches described in this AMR are used for models of UZ flow and transport in fractured, unsaturated rock under ambient and thermal conditions, which are documented in separate AMRs. This AMR supports the UZ Flow and Transport Process Model Report (PMR), the Near Field Environment PMR, and the following models: Calibrated Properties Model; UZ Flow Models and Submodels; Mountain-Scale Coupled Processes Model; Thermal-Hydrologic-Chemical (THC) Seepage Model; Drift Scale Test (DST) THC Model; Seepage Model for Performance Assessment (PA); and UZ Radionuclide Transport Models.
Model of reversible vesicular transport with exclusion
NASA Astrophysics Data System (ADS)
Bressloff, Paul C.; Karamched, Bhargav R.
2016-08-01
A major question in neurobiology concerns the mechanics behind the motor-driven transport and delivery of vesicles to synaptic targets along the axon of a neuron. Experimental evidence suggests that the distribution of vesicles along the axon is relatively uniform and that vesicular delivery to synapses is reversible. A recent modeling study has made explicit the crucial role that reversibility in vesicular delivery to synapses plays in achieving uniformity in vesicle distribution, so called synaptic democracy (Bressloff et al 2015 Phys. Rev. Lett. 114 168101). In this paper we generalize the previous model by accounting for exclusion effects (hard-core repulsion) that may occur between molecular motor-cargo complexes (particles) moving along the same microtubule track. The resulting model takes the form of an exclusion process with four internal states, which distinguish between motile and stationary particles, and whether or not a particle is carrying vesicles. By applying a mean field approximation and an adiabatic approximation we reduce the system of ODEs describing the evolution of occupation numbers of the sites on a 1D lattice to a system of hydrodynamic equations in the continuum limit. We find that reversibility in vesicular delivery allows for synaptic democracy even in the presence of exclusion effects, although exclusion does exacerbate nonuniform distributions of vesicles in an axon when compared with a model without exclusion. We also uncover the relationship between our model and other models of exclusion processes with internal states.
Modeling stable isotope and organic carbon in hillslope stormflow
NASA Astrophysics Data System (ADS)
Dusek, Jaromir; Vogel, Tomas; Dohnal, Michal; Marx, Anne; Jankovec, Jakub; Sanda, Martin; Votrubova, Jana; Barth, Johannes A. C.; Cislerova, Milena
2016-04-01
Reliable prediction of water movement and fluxes of dissolved substances (such as stable isotopes and organic carbon) at both the hillslope and the catchment scales remains a challenge due to complex boundary conditions and soil spatial heterogeneity. In addition, microbially mediated transformations of dissolved organic carbon (DOC) are known to affect balance of DOC in soils, hence the transformations need to be included in a conceptual model of a DOC transport. So far, only few studies utilized stable isotope information in modeling and even fewer linked dissolved carbon fluxes to mixing and/or transport models. In this study, stormflow dynamics of oxygen-18 isotope and dissolved organic carbon was analyzed using a physically based modeling approach. One-dimensional dual-continuum vertical flow and transport model, based on Richards and advection-dispersion equations, was used to simulate the subsurface transport processes in a forest soil during several observed rainfall-runoff episodes. The transport of heat in the soil profile was described by conduction-advection equation. Water flow and transport of solutes and heat were assumed to take place in two mutually communicating porous domains, the soil matrix and the network of preferential pathways. The rate of microbial transformations of DOC was assumed to depend on soil water content and soil temperature. Oxygen-18 and dissolved organic carbon concentrations were observed in soil pore water, hillslope stormflow (collected in the experimental hillslope trench), and stream discharge (at the catchment outlet). The modeling was used to analyze the transformation of input solute signals into output hillslope signals observed in the trench stormflow. Signatures of oxygen-18 isotope in hillslope stormflow as well as isotope concentration in soil pore water were predicted reasonably well. Due to complex nature of microbial transformations, prediction of DOC rate and transport was associated with a high uncertainty.
Reactive transport modeling of Li isotope fractionation
NASA Astrophysics Data System (ADS)
Wanner, C.; Sonnenthal, E. L.
2013-12-01
The fractionation of Li isotopes has been used as a proxy for interaction processes between silicate rocks and any kind of fluids. In particular, Li isotope measurements are powerful because Li is almost exclusively found in silicate minerals. Moreover, the two stable Li isotopes, 6Li and 7Li, differ by 17% in mass introducing a large mass dependent isotope fractionation even at high temperature. Typical applications include Li isotope measurements along soil profiles and of river waters to track silicate weathering patterns and Li isotope measurements of geothermal wells and springs to assess water-rock interaction processes in geothermal systems. For this contribution we present a novel reactive transport modeling approach for the simulation of Li isotope fractionation using the code TOUGHREACT [1]. It is based on a 6Li-7Li solid solution approach similar to the one recently described for simulating Cr isotope fractionation [2]. Model applications include the simulation of granite weathering along a 1D flow path as well as the simulation of a column experiment related to an enhanced geothermal system. Results show that measured δ7Li values are mainly controlled by (i) the degree of interaction between Li bearing primary silicate mineral phases (e.g., micas, feldspars) and the corresponding fluid, (ii) the Li isotope fractionation factor during precipitation of secondary mineral phases (e.g., clays), (iii) the Li concentration in primary and secondary Li bearing mineral phases and (iv) the proportion of dissolved Li that adsorbs to negatively charged surfaces (e.g., clays, Fe/Al-hydroxides). To date, most of these parameters are not very well constrained. Reactive transport modeling thus currently has to rely on many assumptions. Nevertheless, such models are powerful because they are the only viable option if individual contributions of all potential processes on the resulting (i.e., measured) Li isotopic ratio have to be quantitatively assessed. Accordingly, we
Flow characteristics in a crowded transport model
NASA Astrophysics Data System (ADS)
Burger, Martin; Pietschmann, Jan-Frederik
2016-11-01
The aim of this paper is to discuss the appropriate modelling of in- and outflow boundary conditions for nonlinear drift-diffusion models for the transport of particles including size exclusion and their effect on the behaviour of solutions. We use a derivation from a microscopic asymmetric exclusion process and its extension to particles entering or leaving on the boundaries. This leads to specific Robin-type boundary conditions for inflow and outflow, respectively. For the stationary equation we prove the existence of solutions in a suitable set-up. Moreover, we investigate the flow characteristics for a small diffusion parameter \\varepsilon , which yields the occurrence of a maximal current phase in addition to well-known one-sided boundary layer effects for linear drift-diffusion problems. In a 1D set-up we provide rigorous estimates in terms of ε, which confirm three different phases. Finally, we derive a numerical approach to solve the problem also in multiple dimensions.
Documentation of TRU biological transport model (BIOTRAN)
Gallegos, A.F.; Garcia, B.J.; Sutton, C.M.
1980-01-01
Inclusive of Appendices, this document describes the purpose, rationale, construction, and operation of a biological transport model (BIOTRAN). This model is used to predict the flow of transuranic elements (TRU) through specified plant and animal environments using biomass as a vector. The appendices are: (A) Flows of moisture, biomass, and TRU; (B) Intermediate variables affecting flows; (C) Mnemonic equivalents (code) for variables; (D) Variable library (code); (E) BIOTRAN code (Fortran); (F) Plants simulated; (G) BIOTRAN code documentation; (H) Operating instructions for BIOTRAN code. The main text is presented with a specific format which uses a minimum of space, yet is adequate for tracking most relationships from their first appearance to their formulation in the code. Because relationships are treated individually in this manner, and rely heavily on Appendix material for understanding, it is advised that the reader familiarize himself with these materials before proceeding with the main text.
Modeling birch pollen emission and transport with the chemistry-transport model CHIMERE
NASA Astrophysics Data System (ADS)
Potier, Aurelie; Khvorostyanov, Dmitry; Menut, Laurent; Sofiev, Mikhail; Viovy, Nicolas; Vautard, Robert; Thibaudon, Michel; Tao, Phikune
2013-04-01
Among pollen species, birch pollen is recognized to have one of the highest allergenic effects. Its emission as well as its transport with air masses depend on several meteorological parameters. If the conditions are favourable (typically sunny and windy days), the pollen can travel at distances of hundred kilometers in only one day. For analysis and source-oriented forecast, the chemistry-transport models are promising tools to simulate emissions and concentrations over large domains such as Europe. In addition to pollution gaseous and particulate species, the birch pollen related processes were recently added in the chemistry-transport model CHIMERE. This first includes an emission module based on a double-threshold temperature sum concept which describes the onset of the flowering season as well as its propagation using a birch pollen source emission. The parameterization is defined following Sofiev et al. (2012). Second, the processes such as transport, turbulent vertical mixing, dry deposition, wash out and resuspension were updated in CHIMERE to account for the specificities of the pollen grains. In this study, we present a simulation of pollen emissions and transport over Europe with an horizontal resolution of 15km. The CHIMERE model is driven by the WRF meteorological fields and the simulation covers the complete spring of 2008. The modeled pollen concentrations are compared to the R.N.S.A. french national aerobiological survey network measurements. The strength and weaknesses of the modeled results are discussed in terms of emissions data available, meteorology and all specific processes added in the model.
NASA Astrophysics Data System (ADS)
Bao, C.; Li, L.; Shi, Y.; Qiao, C.; Sullivan, P. L.; Brantley, S. L.; Duffy, C.
2013-12-01
Hydrological and geochemical processes are intricately coupled at the watershed scale. Despite recent advances, modeling the complex hydro-thermo-geochemical interactions at the watershed scale has been challenging. Many efforts have been put forward to solve the well-known puzzles such as the 'double paradox ' raised by Kirchner either mechanistically or through simplified numerical modeling. However, a major gap remains in explicitly modeling and integrating these processes at the watershed scale. This work presents an integrated approach to understanding and quantifying the hydrologic controls on water chemistry at the watershed scale. A fully coupled finite volume hydro -thermo-geochemical model, PIHM-RT (Penn State Integrated Hydrologic Model -Reactive Transport) has been developed based on the land surface hydrologic model, Flux-PIHM. Flux-PIHM is capable of simulating the terrestrial water cycle and the surface energy balance (SEB) to reproduce the spatially distributed observations of water, temperature, and saturation . Adding the reactive transport module enables explicit modeling of the evolving water chemistry, which is controlled by hydrologic processes and geochemical reactions. The reactions include mineral dissolution, precipitation and ion exchange. PIHM-RT utilizes an a priori database EQ3EQ6 that is widely used for geochemical thermodynamics and kinetics. The RT module utilizes an operator splitting scheme described in Zysset et al. (1994), to solve for the advection-dispersion-reaction equation (ADR). The advection dispersion equation was solved using the Euler forward method and the reaction process was solved implicitly. In addition, because the reaction and transport processes differ significantly between the unsaturated and saturated zones, we implemented a volume explicit mass conservation law to account for the variable depth of groundwater and the mixing process involved at the boundary between the saturated and unsaturated zone. The use
NASA Astrophysics Data System (ADS)
Ojha, Richa; Prakash, A.; Govindaraju, Rao S.
2014-08-01
Description of field-scale solute transport in unsaturated soils is essential for assessing the degree of contamination, estimating fluxes past a control plane and for designing remedial measures. The flow field is usually described by numerical solution of the Richards equation followed by numerical solution of the advection-dispersion equation to describe contaminant movement. These numerical solutions are highly complex, and do not provide the insights that are possible from simpler analytical representations. In this study, analytical solutions at the local scale are developed to describe purely advective vertical transport of a conservative solute along the principle characteristic of the flow field. Local-scale model development is simplified by using a sharp-front approximation for water movement. These local solutions are then upscaled to field-scale solute transport by adopting a lognormally distributed horizontal hydraulic conductivity field to represent the natural heterogeneity observed in field soils. Analytical expressions are developed for the mean behavior of solute transport at the field scale. Comparisons with experimental observations find that trends of field-scale solute behavior are reasonably reproduced by the model. The accuracy of the proposed solution improves with increasing spatial variability in the hydraulic conductivity as revealed by further comparisons with numerical results of the Richards equation-based field-scale solute movement. In some cases, the sharp-front approximation may lead to anomalous field-scale behavior depending on the role of pre and postponded conditions in the field, and this limitation is discussed. The proposed method shows promise for describing field-scale solute movement in loamy sand and sandy loam soils.
NASA Technical Reports Server (NTRS)
Duncan, T.; Fairlie, A.; Turner, Richard E.; Siskind, David E.
1994-01-01
A three-dimensional off-line spectral transport model has been combined with a global, mechanistic, finite-difference dynamics model of the middle atmosphere in order to study transport and photochemistry in the middle atmosphere for specific, observed episodes. In this paper, the basic transport characteristics of the combined models are examined, first using steady, idealized flow fields and second using time-dependent flow fields closely related to observed atmospheric behavior. Transport conducted with the combined models is found to compare favorably with transport conducted on-line in the dynamics model, given appropriate time averaging of the flow fields and suitable choice of artificial diffusion.
Continuous time random walks for non-local radial solute transport
NASA Astrophysics Data System (ADS)
Dentz, Marco; Kang, Peter K.; Le Borgne, Tanguy
2015-08-01
This study formulates and analyzes continuous time random walk (CTRW) models in radial flow geometries for the quantification of non-local solute transport induced by heterogeneous flow distributions and by mobile-immobile mass transfer processes. To this end we derive a general CTRW framework in radial coordinates starting from the random walk equations for radial particle positions and times. The particle density, or solute concentration is governed by a non-local radial advection-dispersion equation (ADE). Unlike in CTRWs for uniform flow scenarios, particle transition times here depend on the radial particle position, which renders the CTRW non-stationary. As a consequence, the memory kernel characterizing the non-local ADE, is radially dependent. Based on this general formulation, we derive radial CTRW implementations that (i) emulate non-local radial transport due to heterogeneous advection, (ii) model multirate mass transfer (MRMT) between mobile and immobile continua, and (iii) quantify both heterogeneous advection in a mobile region and mass transfer between mobile and immobile regions. The expected solute breakthrough behavior is studied using numerical random walk particle tracking simulations. This behavior is analyzed by explicit analytical expressions for the asymptotic solute breakthrough curves. We observe clear power-law tails of the solute breakthrough for broad (power-law) distributions of particle transit times (heterogeneous advection) and particle trapping times (MRMT model). The combined model displays two distinct time regimes. An intermediate regime, in which the solute breakthrough is dominated by the particle transit times in the mobile zones, and a late time regime that is governed by the distribution of particle trapping times in immobile zones. These radial CTRW formulations allow for the identification of heterogeneous advection and mobile-immobile processes as drivers of anomalous transport, under conditions relevant for field tracer
Modeling Transport of Flushed Reservoir Sediment
NASA Astrophysics Data System (ADS)
Dubinski, I. M.
2014-12-01
Drawdown flushing of a reservoir is often part of a reservoir sediment management program. Flushing can deliver higher than normal sediment loads to the river channel located downstream of a reservoir. The flushed sediment may contain a higher proportion of finer sediment than what was delivered to a channel prior to the presence of the reservoir. The extent of long-term impacts caused by the flushed sediment on the channel morphology and habitat will in part depend on the residence time of the sediment within the channel. In this study we used MIKE 21C to model the fate of flushed sediment through a river channel where the bed material consists of an armoring layer of gravels overlying finer sediment. MIKE 21C is a two-dimensional curvilinear morphological model for rivers developed by DHI. Curvilinear means that the model grid may curve to better follow the channel and flow direction, for example in a meandering channel. Multiple bed material layers are included in the model to represent the armoring and underlying layers existing in the bed separately from the overlying flushed sediment. These layers may also mix. The nature of the interactions between these two layers helps regulate transport and deposition of the flushed sediment, thus are critical to assessing the fate of the flushed sediment and associated potential impacts.
Signal Processing Model for Radiation Transport
Chambers, D H
2008-07-28
This note describes the design of a simplified gamma ray transport model for use in designing a sequential Bayesian signal processor for low-count detection and classification. It uses a simple one-dimensional geometry to describe the emitting source, shield effects, and detector (see Fig. 1). At present, only Compton scattering and photoelectric absorption are implemented for the shield and the detector. Other effects may be incorporated in the future by revising the expressions for the probabilities of escape and absorption. Pair production would require a redesign of the simulator to incorporate photon correlation effects. The initial design incorporates the physical effects that were present in the previous event mode sequence simulator created by Alan Meyer. The main difference is that this simulator transports the rate distributions instead of single photons. Event mode sequences and other time-dependent photon flux sequences are assumed to be marked Poisson processes that are entirely described by their rate distributions. Individual realizations can be constructed from the rate distribution using a random Poisson point sequence generator.
RAETRAD MODEL OF RADON GAS GENERATION, TRANSPORT, AND INDOOR ENTRY
The report describes the theoretical basis, implementation, and validation of the Radon Emanation and Transport into Dwellings (RAETRAD) model, a conceptual and mathematical approach for simulating radon (222Rn) gas generation and transport from soils and building foundations to ...
NASA Astrophysics Data System (ADS)
Chen, Hao; Gao, Bin; Li, Hui; Ma, Lena Q.
2011-09-01
Many antibiotics regarded as emerging contaminants have been frequently detected in soils and groundwater; however, their transport behaviors in soils remain largely unknown. This study examined the transport of two antibiotics, sulfamethoxazole (SMZ) and ciprofloxacin (CIP), in saturated porous media. Laboratory columns packed with quartz sand was used to test the effects of solution pH and ionic strength (IS) on their retention and transport. The results showed that these two antibiotics behaved differently in the saturated sand columns. In general, SMZ manifested a much higher mobility than CIP for all experimental conditions tested. Almost all SMZ transported through the columns within one pore volume in deionized water (i.e., pH = 5.6, IS = 0), but no CIP was detected in the effluents under the same condition after extended column flushing. Perturbations in solution pH (5.6 and 9.5) and IS (0 and 0.1 M) showed no effect on SMZ transport in the saturated columns. When pH increased to 9.5, however, ~ 93% of CIP was eluted from the sand columns. Increase of IS from 0 to 0.1 M also slightly changed the distribution of adsorbed CIP within the sand column at pH 5.6, but still no CIP was detected in the effluents. A mathematical model based on advection-dispersion equation coupled with equilibrium and kinetic reactions successfully simulated the transport of the antibiotics in water-saturated porous media with R2 = 0.99.
Modelling total solar irradiance using a flux transport model
NASA Astrophysics Data System (ADS)
Dasi Espuig, Maria; Jiang, Jie; Krivova, Natalie; Solanki, Sami
2014-05-01
Reconstructions of solar irradiance into the past are of considerable interest for studies of solar influence on climate. Models based on the assumption that irradiance changes are caused by the evolution of the photospheric magnetic field have been the most successful in reproducing the measured irradiance variations. Our SATIRE-S model is one of these. It uses solar full-disc magnetograms as an input, and these are available for less than four decades. Thus, to reconstruct the irradiance back to times when no observed magnetograms are available, we combine the SATIRE-S model with synthetic magnetograms, produced using a surface flux transport model. The model is fed with daily, observed or modelled statistically, records of sunspot positions, areas, and tilt angles. To describe the secular change in the irradiance, we used the concept of overlapping ephemeral region cycles. With this technique TSI can be reconstructed back to 1700.
Modeling Biodegradation and Reactive Transport: Analytical and Numerical Models
Sun, Y; Glascoe, L
2005-06-09
The computational modeling of the biodegradation of contaminated groundwater systems accounting for biochemical reactions coupled to contaminant transport is a valuable tool for both the field engineer/planner with limited computational resources and the expert computational researcher less constrained by time and computer power. There exists several analytical and numerical computer models that have been and are being developed to cover the practical needs put forth by users to fulfill this spectrum of computational demands. Generally, analytical models provide rapid and convenient screening tools running on very limited computational power, while numerical models can provide more detailed information with consequent requirements of greater computational time and effort. While these analytical and numerical computer models can provide accurate and adequate information to produce defensible remediation strategies, decisions based on inadequate modeling output or on over-analysis can have costly and risky consequences. In this chapter we consider both analytical and numerical modeling approaches to biodegradation and reactive transport. Both approaches are discussed and analyzed in terms of achieving bioremediation goals, recognizing that there is always a tradeoff between computational cost and the resolution of simulated systems.
Modeling Oxygen Transport in the Human Placenta
NASA Astrophysics Data System (ADS)
Serov, Alexander; Filoche, Marcel; Salafia, Carolyn; Grebenkov, Denis
Efficient functioning of the human placenta is crucial for the favorable pregnancy outcome. We construct a 3D model of oxygen transport in the placenta based on its histological cross-sections. The model accounts for both diffusion and convention of oxygen in the intervillous space and allows one to estimate oxygen uptake of a placentone. We demonstrate the existence of an optimal villi density maximizing the uptake and explain it as a trade-off between the incoming oxygen flow and the absorbing villous surface. Calculations performed for arbitrary shapes of fetal villi show that only two geometrical characteristics - villi density and the effective villi radius - are required to predict fetal oxygen uptake. Two combinations of physiological parameters that determine oxygen uptake are also identified: maximal oxygen inflow of a placentone and the Damköhler number. An automatic image analysis method is developed and applied to 22 healthy placental cross-sections demonstrating that villi density of a healthy human placenta lies within 10% of the optimal value, while overall geometry efficiency is rather low (around 30-40%). In a perspective, the model can constitute the base of a reliable tool of post partum oxygen exchange efficiency assessment in the human placenta. Also affiliated with Department of Chemistry and Biochemistry, UCLA, Los Angeles, CA 90095, USA.
Advanced propulsion for LEO-Moon transport. 3: Transportation model. M.S. Thesis - California Univ.
NASA Technical Reports Server (NTRS)
Henley, Mark W.
1992-01-01
A simplified computational model of low Earth orbit-Moon transportation system has been developed to provide insight into the benefits of new transportation technologies. A reference transportation infrastructure, based upon near-term technology developments, is used as a departure point for assessing other, more advanced alternatives. Comparison of the benefits of technology application, measured in terms of a mass payback ratio, suggests that several of the advanced technology alternatives could substantially improve the efficiency of low Earth orbit-Moon transportation.
NASA Astrophysics Data System (ADS)
Hagedorn, Birgit; Sletten, Ronald S.; Hallet, Bernard; McTigue, David F.; Steig, Eric J.
2010-01-01
Soils in the McMurdo Dry Valleys, Antarctica contain ice and considerable amounts of salt. Ice often occurs at shallow depth throughout the Dry Valleys and other areas of hyperarid permafrost, notably on Mars. This common occurrence of shallow ice is enigmatic; however, since according to published sublimation models it should disappear relatively quickly (at rates of order 0.1 mm a -1) due to vapor loss to the atmosphere. This loss may be offset by recharge from snowmelt infiltrating and freezing in the soil. Herein, we present a first quantitative estimate of this recharge based on measured vertical profiles of δD and δ 18O that reveal considerable detail about the sources and sinks of ice. We model these profiles, taking into account the salt content and a soil temperature record along a 1.6 m depth profile of ˜10 ka old ice-cemented soils in Victoria Valley, Antarctica. The stable isotopes of ice are enriched in heavy isotopes at the top of the ice cement (20 cm depth); both δD and δ 18O values plotted against depth exhibit a concave upward curve. At depth, the isotope composition is similar to that of Lake Victoria and modern meteoric water. The concave shape of the isotope profile is suggestive of downward advection-dispersion of snowmelt water enriched in heavy isotopes into the ice cement. Our advection-dispersion model, coupled with field data, enables us to quantify the advective flux and dispersion of melt water into the ice. The advective velocity and dispersion coefficient depend on the time since advection began and the ice-to-brine ratio; they are, respectively, of the order of 10 -11-10 -10 m s -1 and 10 -12-10 -11 m 2 s -1. These values suggest that over the ˜10 ka time period, a total of 190 mm water infiltrated into the ice-cemented ground. The isotope composition and deuterium excess values of the uppermost ice cement can be modeled from snowmelt water enriched in salts using open system-Rayleigh fractionation. To develop the isotopic
Development of versatile molecular transport model for modeling spacecraft contamination
NASA Astrophysics Data System (ADS)
Chang, Chien W.; Kannenberg, Keith; Chidester, Michael H.
2010-08-01
This paper describes a MATLAB-based molecular transport model developed for modeling contamination of spacecraft and optical instruments in space. The model adopts the Gebhart inverse-matrix theory for thermal radiation to analyze mass (molecular) transfer due to direct and reflected flux processes by balancing the mass fluxes instead of heat fluxes among surfaces with prescribed boundary conditions (contamination sticking fractions). The model can easily input view factor results from current thermal tools as well as measured outgassing data from ASTM E 1559 tests or vacuum bake-outs of flight components. Application examples of a geosynchronous satellite and an optical telescope are given to demonstrate versatile applications of the developed model.
NASA Astrophysics Data System (ADS)
Hornby, P. G.
2005-12-01
Understanding chemical and thermal processes taking place in hydrothermal mineral deposition systems could well be a key to unlocking new mineral reserves through improved targeting of exploration efforts. To aid in this understanding it is very helpful to be able to model such processes with sufficient fidelity to test process hypotheses. To gain understanding, it is often sufficient to obtain semi-quantitative results that model the broad aspects of the complex set of thermal and chemical effects taking place in hydrothermal systems. For example, it is often sufficient to gain an understanding of where thermal, geometric and chemical factors converge to precipitate gold (say) without being perfectly precise about how much gold is precipitated. The traditional approach is to use incompressible Darcy flow together with the Boussinesq approximation. From the flow field, the heat equation is used to advect-conduct the heat. The flow field is also used to transport solutes by solving an advection-dispersion-diffusion equation. The reactions in the fluid and between fluid and rock act as source terms for these advection-dispersion equations. Many existing modelling systems that are used for simulating such systems use explicit time marching schemes and finite differences. The disadvantage of this approach is the need to work on rectilinear grids and the number of time steps required by the Courant condition in the solute transport step. The second factor can be particularly significant if the chemical system is complex, requiring (at a minimum) an equilibrium calculation at each grid point at each time step. In the approach we describe, we use finite elements rather than finite differences, and the pressure, heat and advection-dispersion equations are solved implicitly. The general idea is to put unconditional numerical stability of the time integration first, and let accuracy assume a secondary role. It is in this sense that the method is semi-quantiative. However
Jawitz, James W.; Munoz-Carpena, Rafael; Muller, Stuart; Grace, Kevin A.; James, Andrew I.
2008-01-01
Alterations to the predevelopment delivery of water and nutrients into the Everglades of southern Florida have been occurring for nearly a century. Major regional drainage projects, large-scale agricultural development, and changes to the hydrology of the Kissimmee River-Lake Okeechobee watershed have resulted in substantial phosphorus transport increases by surface waters. Excess phosphorus has accumulated in the soils of northern Everglades marshes to levels that have impaired the natural resources of the region. Regulations now limit the amount of phosphorous that enters the Everglades through an extensive network of water-control structures. This study involved the development and application of water-quality modeling components that may be applied to existing hydrologic models of southern Florida to evaluate the effects of different management scenarios. The result of this work is a spatially distributed water-quality model for phosphorus transport and cycling in wetlands. The model solves the advection-dispersion equation on an unstructured triangular mesh and incorporates a wide range of user-selectable mechanisms for phosphorus uptake and release parameters. In general, the phosphorus model contains transfers between stores; examples of stores that can be included are soil, water column (solutes), pore water, macrophytes, suspended solids (plankton), and biofilm. Examples of transfers are growth, senescence, settling, diffusion, and so forth, described with first order, second order, and Monod types of transformations. Local water depths and velocities are determined from an existing two-dimensional, overland-flow hydrologic model. The South Florida Water Management District Regional Simulation Model was used in this study. The model is applied to three case studies: intact cores of wetland soils with water, outdoor mesocosoms, and a large constructed wetland; namely, Cell 4 of Stormwater Treatment Area 1 West (STA-1W Cell 4). Different levels of complexity
Electrokinetic induced solute dispersion in porous media; pore network modeling
NASA Astrophysics Data System (ADS)
Li, Shuai; Schotting, Ruud; Raoof, Amir
2013-04-01
Electrokinetic flow plays an important role in remediation process, separation technique, and chromatography. The solute dispersion is a key parameter to determine transport efficiency. In this study, we present the electrokinetic effects on solute dispersion in porous media at the pore scale, using a pore network model. The analytical solution of the electrokinetic coupling coefficient was obtained to quantity the fluid flow velocity in a cylinder capillary. The effect of electrical double layer on the electrokinetic coupling coefficient was investigated by applying different ionic concentration. By averaging the velocity over cross section within a single pore, the average flux was obtained. Applying such single pore relationships, in the thin electrical double layer limit, to each and every pore within the pore network, potential distribution and the induced fluid flow was calculated for the whole domain. The resulting pore velocities were used to simulate solute transport within the pore network. By averaging the results, we obtained the breakthrough curve (BTC) of the average concentration at the outlet of the pore network. Optimizing the solution of continuum scale advection-dispersion equation to such a BTC, solute dispersion coefficient was estimated. We have compared the dispersion caused by electrokinetic flow and pure pressure driven flow under different Peclet number values. In addition, the effect of microstructure and topological properties of porous media on fluid flow and solute dispersion is presented, mainly based on different pore coordination numbers.
Modeling flow and solute transport in irrigation furrows
Technology Transfer Automated Retrieval System (TEKTRAN)
This paper presents an internally coupled flow and solute transport model for free-draining irrigation furrows. Furrow hydraulics is simulated with a numerical zero-inertia model and solute transport is computed with a model based on a numerical solution of the cross-section averaged advection-dispe...
Influence of a Rhamnolipid Biosurfactant on the Transport of Bacteria through a Sandy Soil
Bai, G.; Brusseau, M. L.; Miller, R. M.
1997-01-01
The objective of this study was to investigate the influence of an anionic rhamnolipid biosurfactant on the transport of bacterial cells through soil under saturated conditions. Three cell types with various hydrophobicities, i.e., Pseudomonas aeruginosa ATCC 9027, ATCC 27853, and ATCC 15442, were used in this study. In a series of experiments, columns packed with sterile sand were saturated with sterile artificial groundwater for 15 h, and then 3 pore volumes of (sup3)H-labeled bacterial suspensions with various rhamnolipid concentrations was pumped through the column. This was followed by 4 pore volumes of the rhamnolipid solution alone. The measured bacterial cell breakthrough curves were optimized by using an advection-dispersion transport model incorporating two-domain reversible sorption (instantaneous and rate limited) and with two first-order sink terms for irreversible adsorption. The influence of the rhamnolipid on the surface charge densities of the bacteria and the porous medium was also investigated. The results show that the rhamnolipid enhanced the transport of all cell types tested. For example, the rhamnolipid increased the recovery of the most hydrophilic strain, ATCC 9027, from 22.5 to 56.3%. Similarly, the recovery of ATCC 27853 increased from 36.8 to 49.4%, and the recovery of ATCC 15442, the most hydrophobic strain, increased from 17.7 to 40.5% in the presence of the rhamnolipid. The negative surface charge density of the porous medium was increased, while the surface charge density of the bacteria was not changed in the presence of the rhamnolipid. The model results suggest that the rhamnolipid predominantly affected irreversible adsorption of cells. PMID:16535601
Modeling and analysis of transport in the mammary glands
NASA Astrophysics Data System (ADS)
Quezada, Ana; Vafai, Kambiz
2014-08-01
The transport of three toxins moving from the blood stream into the ducts of the mammary glands is analyzed in this work. The model predictions are compared with experimental data from the literature. The utility of the model lies in its potential to improve our understanding of toxin transport as a pre-disposing factor to breast cancer. This work is based on a multi-layer transport model to analyze the toxins present in the breast milk. The breast milk in comparison with other sampling strategies allows us to understand the mass transport of toxins once inside the bloodstream of breastfeeding women. The multi-layer model presented describes the transport of caffeine, DDT and cimetidine. The analysis performed takes into account the unique transport mechanisms for each of the toxins. Our model predicts the movement of toxins and/or drugs within the mammary glands as well as their bioaccumulation in the tissues.
Anisotropic distributions in a multiphase transport model
NASA Astrophysics Data System (ADS)
Zhou, You; Xiao, Kai; Feng, Zhao; Liu, Feng; Snellings, Raimond
2016-03-01
With a multiphase transport (AMPT) model we investigate the relation between the magnitude, fluctuations, and correlations of the initial state spatial anisotropy ɛn and the final state anisotropic flow coefficients vn in Au+Au collisions at √{s NN}=200 GeV. It is found that the relative eccentricity fluctuations in AMPT account for the observed elliptic flow fluctuations, both are in agreement with the elliptic flow fluctuation measurements from the STAR collaboration. In addition, the studies based on two- and multiparticle correlations and event-by-event distributions of the anisotropies suggest that the elliptic-power function is a promising candidate of the underlying probability density function of the event-by-event distributions of ɛn as well as vn. Furthermore, the correlations between different order symmetry planes and harmonics in the initial coordinate space and final state momentum space are presented. Nonzero values of these correlations have been observed. The comparison between our calculations and data will, in the future, shed new insight into the nature of the fluctuations of the quark-gluon plasma produced in heavy ion collisions.
NASA Astrophysics Data System (ADS)
Sanchez-Vila, Xavier; Fernã Ndez-Garcia, Daniel; Guadagnini, Alberto
2010-12-01
We provide a quantitative interpretation of the column experiment reported by Gramling et al. (2002). The experiment involves advection-dominated transport in porous media of three dissolved species, i.e., two reactants undergoing a fast irreversible reaction and the resulting product. The authors found that their observations could not be properly fitted with a model based on an advection-dispersion-reaction equation (ADRE) assuming the reaction was instantaneous, the actual measured total reaction product being lower than predictions for all times. The data have been recently well reproduced by Edery et al. (2009, 2010) by means of a particle tracking approach in a continuous time random walk framework. These and other authors have questioned the use of partial differential equation (PDE)-based approaches to quantify reactive transport because of the difficulty in capturing local-scale mixing and reaction. We take precisely this approach and interpret the experiments mentioned by means of a continuum-scale model based on the ADRE. Our approach differs from previous modeling attempts in that we imbue effects of incomplete mixing at the pore scale in a time-dependent kinetic reaction term and show that this model allows quantitative interpretation of the experiments in terms of both reaction product profiles and time-dependent global production rate. The time dependence of the kinetic term presented accounts for the progressive effects of incomplete mixing due to pore-scale rate-limited mass transfer, and follows a power law, which is consistent with the compilation of existing experiments reported by Haggerty et al. (2004). Our interpretation can form the basis for further research to assess the potential use of PDE approaches for the interpretation of reactive transport problems in moderately heterogeneous media.
Modeling of Anomalous Transport in Tokamaks with FACETS code
NASA Astrophysics Data System (ADS)
Pankin, A. Y.; Batemann, G.; Kritz, A.; Rafiq, T.; Vadlamani, S.; Hakim, A.; Kruger, S.; Miah, M.; Rognlien, T.
2009-05-01
The FACETS code, a whole-device integrated modeling code that self-consistently computes plasma profiles for the plasma core and edge in tokamaks, has been recently developed as a part of the SciDAC project for core-edge simulations. A choice of transport models is available in FACETS through the FMCFM interface [1]. Transport models included in FMCFM have specific ranges of applicability, which can limit their use to parts of the plasma. In particular, the GLF23 transport model does not include the resistive ballooning effects that can be important in the tokamak pedestal region and GLF23 typically under-predicts the anomalous fluxes near the magnetic axis [2]. The TGLF and GYRO transport models have similar limitations [3]. A combination of transport models that covers the entire discharge domain is studied using FACETS in a realistic tokamak geometry. Effective diffusivities computed with the FMCFM transport models are extended to the region near the separatrix to be used in the UEDGE code within FACETS. 1. S. Vadlamani et al. (2009) %First time-dependent transport simulations using GYRO and NCLASS within FACETS (this meeting).2. T. Rafiq et al. (2009) %Simulation of electron thermal transport in H-mode discharges Submitted to Phys. Plasmas.3. C. Holland et al. (2008) %Validation of gyrokinetic transport simulations using %DIII-D core turbulence measurements Proc. of IAEA FEC (Switzerland, 2008)
Nemaura, Tafireyi
2015-01-01
Understanding drug transportation mechanisms in the human body is of paramount importance in modeling Pharmacokinetic-Pharmacodynamic relationships. This work gives a novel general model of efavirenz transportation projections based on concentrations simulated from patients on a dose of 600 mg. The work puts forward a proposition that transportation can wholly be modeled by concentration and time in a uniform volumetric space. Furthermore, movement entities are used to inform the state of “kinetic solubility” of a solution. There is use of Ricker's model, and forms of the Hill's equation in modeling transportation. Characterization on the movement rates of solution particle are suggested in relation to advection rate of solution particle. At turning points on the transportation rate of solution particle vs. concentration curve, a suggestion of possibly change of dominance in the mode of transportation and saturation is made. There are four movement rates postulated at primary micro-level transportation, that are attributed to convection, diffusion [passive transportation (EI)] and energy dependent system transportation (ED) in relation to advection. Furthermore, a new parameter is introduced which is defined as an advection rate constant of solution particle. It is postulated to be dependent on two rate constants of solution particle, that is a convection rate constant of solution particle and a saturable transportation rate constant of solution particle. At secondary micro-level transportation, the results show convection as sum of advection and saturable transportation. The kinetics of dissolution of efavirenz in the solution space is postulated. Relatively, a good level of kinetics of dissolution is projected in the concentration region 0 − 32.82 μg/ml. PMID:26106329
Evaluation of Tropical Transport in a Global Chemistry and Transport Model
NASA Technical Reports Server (NTRS)
Douglass, Anne R.; DaSilva, A. M.; Lin, S.-J.; Pawson, S.; Rood, R. B.; Bhartia, P. K. (Technical Monitor)
2001-01-01
Observations of constituents from satellite, aircraft and sondes can be utilized to develop diagnostics of various aspects of tropical transport. These include tropical mid-latitude isolation, the seasonal transport from the upper tropical troposphere to the mid-latitude lowermost stratosphere, the seasonal cycle of the tropical total ozone and its variability. These diagnostics will be applied to constituent fields from an off-line chemistry and transport model (CTM) driven by winds from two sources. These are the Finite Volume Community Climate Model (FV-CCM), a general circulation model that uses the NCAR CCM physics and the Lin and Rood dynamical core, and an assimilation system developed by the Data Assimilation Office at the Goddard Space Flight Center that uses the FV-CCM at its core. Signatures of the quasi-biennial oscillation present in the observations will be emphasized to understand differences between the two model transports and the transport inferred from the observations.
Revisiting the cape cod bacteria injection experiment using a stochastic modeling approach
Maxwell, R.M.; Welty, C.; Harvey, R.W.
2007-01-01
Bromide and resting-cell bacteria tracer tests conducted in a sandy aquifer at the U.S. Geological Survey Cape Cod site in 1987 were reinterpreted using a three-dimensional stochastic approach. Bacteria transport was coupled to colloid filtration theory through functional dependence of local-scale colloid transport parameters upon hydraulic conductivity and seepage velocity in a stochastic advection - dispersion/attachment - detachment model. Geostatistical information on the hydraulic conductivity (K) field that was unavailable at the time of the original test was utilized as input. Using geostatistical parameters, a groundwater flow and particle-tracking model of conservative solute transport was calibrated to the bromide-tracer breakthrough data. An optimization routine was employed over 100 realizations to adjust the mean and variance ofthe natural-logarithm of hydraulic conductivity (InK) field to achieve best fit of a simulated, average bromide breakthrough curve. A stochastic particle-tracking model for the bacteria was run without adjustments to the local-scale colloid transport parameters. Good predictions of mean bacteria breakthrough were achieved using several approaches for modeling components of the system. Simulations incorporating the recent Tufenkji and Elimelech (Environ. Sci. Technol. 2004, 38, 529-536) correlation equation for estimating single collector efficiency were compared to those using the older Rajagopalan and Tien (AIChE J. 1976, 22, 523-533) model. Both appeared to work equally well at predicting mean bacteria breakthrough using a constant mean bacteria diameter for this set of field conditions. Simulations using a distribution of bacterial cell diameters available from original field notes yielded a slight improvement in the model and data agreement compared to simulations using an average bacterial diameter. The stochastic approach based on estimates of local-scale parameters for the bacteria-transport process reasonably captured
Adsorption and transport of methane in biochars derived from waste wood.
Sadasivam, Bala Yamini; Reddy, Krishna R
2015-09-01
Mitigation of landfill gas (LFG) is among the critical aspects considered in the design of a landfill cover in order to prevent atmospheric pollution and control global warming. In general, landfill cover soils can partially remove methane (CH4) through microbial oxidation carried out by methanotrophic bacteria present within them. The oxidizing capacity of these landfill cover soils may be improved by adding organic materials, such as biochar, which increase adsorption and promote subsequent or simultaneous oxidation of CH4. In this study, seven wood-derived biochars and granular activated carbon (GAC) were characterized for their CH4 adsorption capacity by conducting batch and small-scale column studies. The effects of influential factors, such as exposed CH4 concentration, moisture content and temperature on CH4 adsorption onto biochars, were determined. The CH4 transport was modeled using a 1-D advection-dispersion equation that accounted for sorption. The effects of LFG inflow rates and moisture content on the combined adsorption and transport properties of biochars were determined. The maximum CH4 adsorption capacity of GAC (3.21mol/kg) was significantly higher than that of the biochars (0.05-0.9mol/kg). The CH4 gas dispersion coefficients for all of the biochars ranged from 1×10(-3) to 3×10(-3)m(2)s(-1). The presence of moisture significantly suppressed the extent of methane adsorption onto the biochars and caused the methane to break through within shorter periods of time. Overall, certain biochar types have a high potential to enhance CH4 adsorption and transport properties when used as a cover material in landfills. However, field-scale studies need to be conducted in order to evaluate the performance of biochar-based cover system under a more dynamic field condition that captures the effect of seasonal and temporal changes.
Adsorption and transport of methane in biochars derived from waste wood.
Sadasivam, Bala Yamini; Reddy, Krishna R
2015-09-01
Mitigation of landfill gas (LFG) is among the critical aspects considered in the design of a landfill cover in order to prevent atmospheric pollution and control global warming. In general, landfill cover soils can partially remove methane (CH4) through microbial oxidation carried out by methanotrophic bacteria present within them. The oxidizing capacity of these landfill cover soils may be improved by adding organic materials, such as biochar, which increase adsorption and promote subsequent or simultaneous oxidation of CH4. In this study, seven wood-derived biochars and granular activated carbon (GAC) were characterized for their CH4 adsorption capacity by conducting batch and small-scale column studies. The effects of influential factors, such as exposed CH4 concentration, moisture content and temperature on CH4 adsorption onto biochars, were determined. The CH4 transport was modeled using a 1-D advection-dispersion equation that accounted for sorption. The effects of LFG inflow rates and moisture content on the combined adsorption and transport properties of biochars were determined. The maximum CH4 adsorption capacity of GAC (3.21mol/kg) was significantly higher than that of the biochars (0.05-0.9mol/kg). The CH4 gas dispersion coefficients for all of the biochars ranged from 1×10(-3) to 3×10(-3)m(2)s(-1). The presence of moisture significantly suppressed the extent of methane adsorption onto the biochars and caused the methane to break through within shorter periods of time. Overall, certain biochar types have a high potential to enhance CH4 adsorption and transport properties when used as a cover material in landfills. However, field-scale studies need to be conducted in order to evaluate the performance of biochar-based cover system under a more dynamic field condition that captures the effect of seasonal and temporal changes. PMID:26005190
Effects of water content on reactive transport of 85Sr in Chernobyl sand columns.
Szenknect, Stéphanie; Ardois, Christophe; Dewière, Lionel; Gaudet, Jean-Paul
2008-08-20
It is known that under unsaturated conditions, the transport of solutes can deviate from ideal advective-dispersive behaviour even for macroscopically homogeneous porous materials. Causes may include physical non-equilibrium, sorption kinetics, non-linear sorption, and the irregular distribution of sorption sites. We have performed laboratory experiments designed to identify the processes responsible for the non-ideality of radioactive Sr transport observed under unsaturated flow conditions in an Aeolian sandy deposit from the Chernobyl exclusion zone. Miscible displacement experiments were carried out at various water contents and corresponding flow rates in a laboratory model system. Results of our experiments have shown that breakthrough curves of a conservative tracer exhibit a higher degree of asymmetry when the water content decreases than at saturated water content and same Darcy velocity. It is possible that velocity variations caused by heterogeneities at the macroscopic scale are responsible for this situation. Another explanation is that molecular diffusion drives the solute mass transfer between mobile and immobile water regions, but the surface of contact between these water regions is small. At very low concentrations, representative of a radioactive Sr contamination of the pore water, sorption and physical disequilibrium dominate the radioactive Sr transport under unsaturated flow conditions. A sorption reaction is described by a cation exchange mechanism calibrated under fully saturated conditions. The sorption capacity, as well as the exchange coefficients are not affected by desaturation. The number of accessible exchange sites was calculated on the basis that the solid remained in contact with water and that the fraction of solid phase in contact with mobile water is numerically equal to the proportion of mobile water to total water content. That means that for this type of sandy soil, the nature of mineral phases is the same in advective and non
A survey of physically-based catchment-scale modeling over the last half century
NASA Astrophysics Data System (ADS)
Paniconi, Claudio; Putti, Mario
2015-04-01
Integrated, process-based based numerical models in hydrology and connected disciplines (ecohydrology, hydrometeorology, hydrogeomorphology, biogeochemistry, hydrogeophysics, etc) are rapidly evolving, spurred by advances in computer technology, numerical algorithms, and environmental observation, and by the need to better understand the potential impacts of population, land use, and climate change on water and other natural resources. At the catchment scale, simulation models are commonly based on conservation principles for surface and subsurface water flow and mass transport (e.g., the Richards, St. Venant, and advection-dispersion-reaction equations, and approximations thereof), and need to be resolved by robust numerical techniques for space and time discretization, linearization, interpolation, etc. Model development through the years has continually faced physical and numerical challenges arising from heterogeneity and variability in parameters and state variables; nonlinearities and scale effects in process interactions and interface dynamics; and complex or poorly known boundary conditions and initial system states. We give an historical perspective (past 50 years) on some of the key developments in physically-based hydrological modeling, examining how these various challenges have been addressed and providing some insight on future directions as catchment modeling enters a highly interdisciplinary era.
Shashidhar, T; Bhallamudi, S Murty; Philip, Ligy
2007-07-16
Bench scale transport and biotransformation experiments and mathematical model simulations were carried out to study the effectiveness of bio-barriers for the containment of hexavalent chromium in contaminated confined aquifers. Experimental results showed that a 10cm thick bio-barrier with an initial biomass concentration of 0.205mg/g of soil was able to completely contain a Cr(VI) plume of 25mg/L concentration. It was also observed that pore water velocity and initial biomass concentration are the most significant parameters in the containment of Cr(VI). The mathematical model developed is based on one-dimensional advection-dispersion reaction equations for Cr(VI) and molasses in saturated, homogeneous porous medium. The transport of Cr(VI) and molasses is coupled with adsorption and Monod's inhibition kinetics for immobile bacteria. It was found that, in general, the model was able to simulate the experimental results satisfactorily. However, there was disparity between the numerically simulated and experimental breakthrough curves for Cr(VI) and molasses in cases where there was high clay content and high microbial activity. The mathematical model could contribute towards improved designs of future bio-barriers for the remediation of Cr(VI) contaminated aquifers.
A quantum energy transport model for semiconductor device simulation
Sho, Shohiro; Odanaka, Shinji
2013-02-15
This paper describes numerical methods for a quantum energy transport (QET) model in semiconductors, which is derived by using a diffusion scaling in the quantum hydrodynamic (QHD) model. We newly drive a four-moments QET model similar with a classical ET model. Space discretization is performed by a new set of unknown variables. Numerical stability and convergence are obtained by developing numerical schemes and an iterative solution method with a relaxation method. Numerical simulations of electron transport in a scaled MOSFET device are discussed. The QET model allows simulations of quantum confinement transport, and nonlocal and hot-carrier effects in scaled MOSFETs.
Making Transporter Models for Drug-Drug Interaction Prediction Mobile.
Ekins, Sean; Clark, Alex M; Wright, Stephen H
2015-10-01
The past decade has seen increased numbers of studies publishing ligand-based computational models for drug transporters. Although they generally use small experimental data sets, these models can provide insights into structure-activity relationships for the transporter. In addition, such models have helped to identify new compounds as substrates or inhibitors of transporters of interest. We recently proposed that many transporters are promiscuous and may require profiling of new chemical entities against multiple substrates for a specific transporter. Furthermore, it should be noted that virtually all of the published ligand-based transporter models are only accessible to those involved in creating them and, consequently, are rarely shared effectively. One way to surmount this is to make models shareable or more accessible. The development of mobile apps that can access such models is highlighted here. These apps can be used to predict ligand interactions with transporters using Bayesian algorithms. We used recently published transporter data sets (MATE1, MATE2K, OCT2, OCTN2, ASBT, and NTCP) to build preliminary models in a commercial tool and in open software that can deliver the model in a mobile app. In addition, several transporter data sets extracted from the ChEMBL database were used to illustrate how such public data and models can be shared. Predicting drug-drug interactions for various transporters using computational models is potentially within reach of anyone with an iPhone or iPad. Such tools could help prioritize which substrates should be used for in vivo drug-drug interaction testing and enable open sharing of models. PMID:26199424
NASA Technical Reports Server (NTRS)
Douglass, Anne R.; Jackman, Charles H.; Stolarski, Richard S.
1989-01-01
A fast two-dimensional residual circulation stratospheric family transport model, designed to minimize computer requirements, is developed. The model was used to calculate the ambient and perturbed atmospheres in which odd nitrogen species are transported as a family, and the results were compared with calculations in which HNO3, N2O5, ClONO2, and HO2NO2 are transported separately. It was found that ozone distributions computed by the two models for a present-day atmosphere are nearly identical. Good agreement was also found between calculated species concentrations and the ozone response, indicating the general applicability of the odd-nitrogen family approximations.
Membrane transport of several ions during peritoneal dialysis: mathematical modeling.
Galach, Magda; Waniewski, Jacek
2012-09-01
Peritoneal dialysis utilizes a complex mass exchange device created by natural permselective membranes of the visceral and abdominal muscle tissues. In mathematical modeling of solute transport during peritoneal dialysis, each solute is typically considered as a neutral, independent particle. However, such mathematical models cannot predict transport parameters for small ions. Therefore, the impact of the electrostatic interactions between ions on the estimated transport parameters needs to be investigated. In this study, transport of sodium, chloride, and a third ion through a permselective membrane with characteristics of the peritoneal transport barrier was described using two models: a model with the Nernst-Planck (NP) equations for a set of interacting ions and a model with combined diffusive and convective transport of each ion separately (DC). Transport parameters for the NP model were calculated using the pore theory, while the parameters for the DC model were estimated by fitting the model to the predictions from the NP model. Solute concentration profiles in the membrane obtained by computer simulations based on these two models were similar, whereas the transport parameters (diffusive mass transport parameters and sieving coefficients) were generally different. The presence of the third ion could substantially modify the values of diffusive mass parameter for sodium and chloride ions estimated using the DC model compared with those predicted by NP. The extent of this modification depended on the molecular mass and concentration of the third ion, and the rate of volumetric flow. Closed formulas for the transport parameters of the DC model in terms of the NP model parameters, ion concentration profiles in the membrane, and volumetric flow across the membrane were derived. Their reliable approximations, which include only boundary ion concentrations instead of spatial intramembrane concentration profiles, were formulated. The precision of this approximation
Review of petroleum transport network models and their applicability to a national refinery model
Hooker, J. N.
1982-04-01
This report examines four petroleum transport network models to determine whether parts of them can be incorporated into the transportation component of a national refinery model. Two questions in particular are addressed. (a) How do the models under examination represent the oil transport network, estimate link capacities, and calculate transport costs. (b) Are any of these network representations, capacity estimates, or cost functions suitable for inclusion in a linear programming model of oil refinery and primary distribution in the US. Only pipeline and waterway transport is discussed. The models examined are the Department of Energy's OILNET model, the Department of Transportation's Freight Energy Model, the Federal Energy Administration Petroleum Transportation Network Model, and an Oak Ridge National Laboratory oil pipeline energy model. Link capacity and cost functions are recommended for each transport mode. The coefficients of the recommended pipeline cost functions remain to be estimated.
Modeling atmospheric deposition using a stochastic transport model
Buckley, R.L.
1999-12-17
An advanced stochastic transport model has been modified to include the removal mechanisms of dry and wet deposition. Time-dependent wind and turbulence fields are generated with a prognostic mesoscale numerical model and are used to advect and disperse individually released particles that are each assigned a mass. These particles are subjected to mass reduction in two ways depending on their physical location. Particles near the surface experience a decrease in mass using the concept of a dry deposition velocity, while the mass of particles located within areas of precipitation are depleted using a scavenging coefficient. Two levels of complexity are incorporated into the particle model. The simple case assumes constant values of dry deposition velocity and scavenging coefficient, while the more complex case varies the values according to meteorology, surface conditions, release material, and precipitation intensity. Instantaneous and cumulative dry and wet deposition are determined from the mass loss due to these physical mechanisms. A useful means of validating the model results is with data available from a recent accidental release of Cesium-137 from a steel-processing furnace in Algeciras, Spain in May, 1998. This paper describes the deposition modeling technique, as well as a comparison of simulated concentration and deposition with measurements taken for the Algeciras release.
Mathematical Modelling of Cation Transport and Regulation in Yeast.
Kahm, Matthiasé; Kschischo, Maik
2016-01-01
Mathematical modelling of ion transport is a strategy to understand the complex interplay between various ionic species and their transporters. Such models should provide new insights and suggest new interesting experiments. Two essential variables in models for ion transport and control are the membrane potential and the intracellular pH, which generates an additional layer of complexity absent from many other models of biochemical reaction pathways. The aim of this text is to introduce the reader to the basic principles and assumptions of modelling in this field. A simplified model of potassium transport will be used as an example and will be derived in a step by step manner. This forms the basis for understanding the advantages and limitations of more complex models. These are briefly reviewed at the end of this chapter.
NASA Astrophysics Data System (ADS)
Llopis-Albert, Carlos; Capilla, José E.
2009-06-01
SummaryA large-scale natural-gradient tracer experiment conducted in a highly heterogeneous aquifer at the Macrodispersion Experiment (MADE-2) site on Columbus Air Force Base in Mississippi (USA) is simulated using the gradual conditioning (GC) method. This methodology allows the stochastic inversion of hydraulic conductivity data ( K), and transient piezometric ( h) and solute concentration ( c) measurements in a non-Gaussian framework, including soft and secondary data. Results show (i) that the GC method allows the reproduction of the heavy tailing of the tracer plume as observed in the field by using a dual-domain mass transfer approach together with conditioning to K, h and c data, in a non-Gaussian framework, (ii) a good agreement between data and simulated mass distribution at time 328 days, including the non-Gaussian plume behaviour, (iii) the necessity of using a dual-domain mass transfer approach - or other transport equation different to the advection-dispersion equation (ADE) - when treating with upscaled models regardless of what random function is used to generate the K distribution, (iv) the reduction of uncertainty results when conditioning to all available information and not only to K data, and (v) the importance of preferential flow paths on the anomalous tracer plume spreading at the MADE site. Besides, the viability of the GC method in a highly heterogeneous 3D aquifer is proven, and also its contribution to the state-of-the-art in stochastic inverse modelling.
Implementation of Gravity Model to Estimation of Transportation Market Shares
NASA Astrophysics Data System (ADS)
Krata, Przemysław
2010-03-01
The theoretical consideration presented in the paper is inspired by market gravity models, as an interesting attitude towards operations research on a market. The transportation market issues are emphasized. The mathematical model of relations, taking place between transportation companies and their customers on the market, which is applied in the course of the research is based on continuous functions characteristics. This attitude enables the use of the field theory notions. The resultant vector-type utility function facilitates obtaining of competitive advantage areas for all transportation companies located on the considered transportation market.
Modeling of cellular arginine uptake by more than one transporter.
Nel, Marietha J; Woodiwiss, Angela J; Candy, Geoffrey P
2012-01-01
Determining the kinetic constants of arginine uptake by endothelial cells mediated by more than one transporter from linearization of data as Eadie-Hofstee plots or modeling which does not include the concentration of trace radiolabeled amino acid used to measure uptake may not be correct. The initial rate of uptake of trace [³H]L-arginine by HUVECs and ECV₃₀₄ cells in the presence of a range of unlabeled arginine and modifiers was used in nonlinear models to calculate the constants of arginine uptake using GraphPad Prism. Theoretical plots of uptake derived from constants determined from Eadie-Hofstee graphs overestimated uptake, whereas those from the nonlinear modeling approach agreed with experimental data. The contribution of uptake by individual transporters could be modeled and showed that leucine inhibited the individual transporters differently and not necessarily competitively. N-Ethylmaleimide inhibited only y⁺ transport, and BCH may be a selective inhibitor of y⁺L transport. The absence of sodium reduced arginine uptake by y⁺L transport and reduced the K(m)', whereas reducing sodium decreased arginine uptake by y⁺ transport without affecting the K (m)'. The nonlinear modeling approach using raw data avoided the errors inherent in methods deriving constants from the linearization of the uptake processes following Michaelian kinetics. This study provides explanations for discrepancies in the literature and suggests that a nonlinear modeling approach better characterizes the kinetics of amino acid uptake into cells by more than one transporter.
Modeling oil weathering and transport in sea ice.
Afenyo, Mawuli; Khan, Faisal; Veitch, Brian; Yang, Ming
2016-06-15
This paper presents a model of oil weathering and transport in sea ice. It contains a model formulation and scenario simulation to test the proposed model. The model formulation is based on state-of-the-art models for individual weathering and transport processes. The approach incorporates the dependency of weathering and transport processes on each other, as well as their simultaneous occurrence after an oil spill in sea ice. The model is calibrated with available experimental data. The experimental data and model prediction show close agreement. A sensitivity analysis is conducted to determine the most sensitive parameters in the model. The model is useful for contingency planning of a potential oil spill in sea ice. It is suitable for coupling with a level IV fugacity model, to estimate the concentration and persistence of hydrocarbons in air, ice, water and sediments for risk assessment purposes.
Modeling oil weathering and transport in sea ice.
Afenyo, Mawuli; Khan, Faisal; Veitch, Brian; Yang, Ming
2016-06-15
This paper presents a model of oil weathering and transport in sea ice. It contains a model formulation and scenario simulation to test the proposed model. The model formulation is based on state-of-the-art models for individual weathering and transport processes. The approach incorporates the dependency of weathering and transport processes on each other, as well as their simultaneous occurrence after an oil spill in sea ice. The model is calibrated with available experimental data. The experimental data and model prediction show close agreement. A sensitivity analysis is conducted to determine the most sensitive parameters in the model. The model is useful for contingency planning of a potential oil spill in sea ice. It is suitable for coupling with a level IV fugacity model, to estimate the concentration and persistence of hydrocarbons in air, ice, water and sediments for risk assessment purposes. PMID:27130467
Reduced Fast Ion Transport Model For The Tokamak Transport Code TRANSP
Podesta,, Mario; Gorelenkova, Marina; White, Roscoe
2014-02-28
Fast ion transport models presently implemented in the tokamak transport code TRANSP [R. J. Hawryluk, in Physics of Plasmas Close to Thermonuclear Conditions, CEC Brussels, 1 , 19 (1980)] are not capturing important aspects of the physics associated with resonant transport caused by instabilities such as Toroidal Alfv en Eigenmodes (TAEs). This work describes the implementation of a fast ion transport model consistent with the basic mechanisms of resonant mode-particle interaction. The model is formulated in terms of a probability distribution function for the particle's steps in phase space, which is consistent with the MonteCarlo approach used in TRANSP. The proposed model is based on the analysis of fast ion response to TAE modes through the ORBIT code [R. B. White et al., Phys. Fluids 27 , 2455 (1984)], but it can be generalized to higher frequency modes (e.g. Compressional and Global Alfv en Eigenmodes) and to other numerical codes or theories.
Predictive modelling and simulations of internal transport barriers in tokamaks
NASA Astrophysics Data System (ADS)
Zhu, Ping
2001-09-01
An Internal Transport Barrier (ITB) is a localized region inside a (tokamak) plasma where a steep temperature and/or density gradient forms due to much lower thermal and/or particle transport than in the surrounding regions. Internal transport barriers have now been observed in all large tokamaks after they were first discovered in the Japan Atomic Energy Research Institute Tokamak-60 Upgrade (JT-60U) in 1993. While suggesting a promising practical approach to the realization of fusion ignition conditions, this high performance regime poses a great challenge to our understanding of tokamak anomalous transport physics. In this work, the formation and evolution of internal transport barriers in tokamaks are studied through predictive transport modelling and simulations. Neoclassical and anomalous transport of particles, energy, and toroidal momentum are systematically formulated from the ensemble-averaged gyrokinetic equation, for a tokamak plasma with large toroidal flow on the order of the ion thermal speed. This formulation is then used to construct an updated Multi-Mode model (MMM) based on (1)the Weiland fluid model for the drift wave transport, (2)the Scott-Bateman model for drift-Alfvèn mode at the tokamak edge, and (3)poloidal and toroidal momentum transport models by Zhu, Horton and Sugama. The formation of internal transport barriers observed in two optimized shear discharges in the Joint European Torus (JET) and two negative central shear discharges in the Doublet III-D Tokamak (DIII-D) are reproduced in predictive transport simulations that use the updated MultiMode model embedded in the time-dependent one/one and half dimensional transport code BALDUR. The Weiland model for drift modes in the MultiMode model is implemented in combination with either the Hahm-Burrell or the Hamaguchi-Horton flow shear stabilization mechanisms, where the radial electric field is inferred from both the measured toroidal velocity profile and the poloidal velocity profile
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
Molecular modeling and ligand docking for solute carrier (SLC) transporters.
Schlessinger, Avner; Khuri, Natalia; Giacomini, Kathleen M; Sali, Andrej
2013-01-01
Solute Carrier (SLC) transporters are membrane proteins that transport solutes, such as ions, metabolites, peptides, and drugs, across biological membranes, using diverse energy coupling mechanisms. In human, there are 386 SLC transporters, many of which contribute to the absorption, distribution, metabolism, and excretion of drugs and/or can be targeted directly by therapeutics. Recent atomic structures of SLC transporters determined by X-ray crystallography and NMR spectroscopy have significantly expanded the applicability of structure-based prediction of SLC transporter ligands, by enabling both comparative modeling of additional SLC transporters and virtual screening of small molecules libraries against experimental structures as well as comparative models. In this review, we begin by describing computational tools, including sequence analysis, comparative modeling, and virtual screening, that are used to predict the structures and functions of membrane proteins such as SLC transporters. We then illustrate the applications of these tools to predicting ligand specificities of select SLC transporters, followed by experimental validation using uptake kinetic measurements and other assays. We conclude by discussing future directions in the discovery of the SLC transporter ligands.
Programmers manual for a one-dimensional Lagrangian transport model
Schoellhamer, D.H.; Jobson, H.E.
1986-01-01
A one-dimensional Lagrangian transport model for simulating water-quality constituents such as temperature, dissolved oxygen , and suspended sediment in rivers is presented in this Programmers Manual. Lagrangian transport modeling techniques, the model 's subroutines, and the user-written decay-coefficient subroutine are discussed in detail. Appendices list the program codes. The Programmers Manual is intended for the model user who needs to modify code either to adapt the model to a particular need or to use reaction kinetics not provided with the model. (Author 's abstract)
Keratin dynamics: modeling the interplay between turnover and transport.
Portet, Stéphanie; Madzvamuse, Anotida; Chung, Andy; Leube, Rudolf E; Windoffer, Reinhard
2015-01-01
Keratin are among the most abundant proteins in epithelial cells. Functions of the keratin network in cells are shaped by their dynamical organization. Using a collection of experimentally-driven mathematical models, different hypotheses for the turnover and transport of the keratin material in epithelial cells are tested. The interplay between turnover and transport and their effects on the keratin organization in cells are hence investigated by combining mathematical modeling and experimental data. Amongst the collection of mathematical models considered, a best model strongly supported by experimental data is identified. Fundamental to this approach is the fact that optimal parameter values associated with the best fit for each model are established. The best candidate among the best fits is characterized by the disassembly of the assembled keratin material in the perinuclear region and an active transport of the assembled keratin. Our study shows that an active transport of the assembled keratin is required to explain the experimentally observed keratin organization.
NASA Astrophysics Data System (ADS)
Niemeyer, Matthias; Wilhelm, Stefan; Hagemann, Sven; Xie, Mingliang; Wollrath, Jürgen; Preuss, Jürgen
2010-05-01
initial hydraulic permeability and possibly on inhomogeneities like fractures and the hydraulic behaviour of the excavation damage zone (EDZ). Experimentally, the corrosion capacity of the brines to the concrete cannot be directly determined by throughflow experiments because the initial hydraulic permeability of the original building material is far too low. Instead, the decrease of magnesium, the main corroding agent in the brines, has been measured in cascade experiments with grounded cement mortar. The results of these experiments have been reproduced with geochemical modelling. However, those model calculations reveal that the stoichiometry of this reaction strongly depends on the assumptions about the relative stability of the potentially formed mineral phases, especially the various magnesium-silicate-hydrate-phases. As a pragmatic approach, the probability density function of the corrosion capacity has been estimated by stochastic calculations including the variation within a reasonable bandwidth of the chemical composition of each mortar components and the thermodynamic data of the critical mineral phases. Subsequently, the corrosion of the sealed access drifts in repository scale has been simulated by a reactive transport model, combining advective / dispersive transport and variable hydraulic permeability as function of the reaction progress. In the model, the chemistry of the corrosion process has been abstracted to one single equation. This allowed a fine discretisation - more than 10'000 nodes in an auto-adapting 2D-FE-mesh with axial symmetry. The parameter for the reaction rate was chosen on basis of experimental observations and turned out to be non-sensitive. The calculations show that the reaction zone is quite narrow - less than 5 m in a seal of 130 m length - as the reaction rate is much faster than the transport processes. With this model, the influence of a persistent EDZ in the host rock on the degradation of the hydraulic seal was studied
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)
Reactive Transport Modeling of the Yucca Mountain Site, Nevada
G. Bodvarsson
2004-04-20
The Yucca Mountain site has a dry climate and deep water table, with the repository located in the middle of an unsaturated zone approximately 600 m thick. Radionuclide transport processes from the repository to the water table are sensitive to the unsaturated zone flow field, as well as to sorption, matrix diffusion, radioactive decay, and colloid transport mechanisms. The unsaturated zone flow and transport models are calibrated against both physical and chemical data, including pneumatic pressure, liquid saturation, water potential, temperature, chloride, and calcite. The transport model predictions are further compared with testing specific to unsaturated zone transport: at Alcove 1 in the Exploratory Studies Facility (ESF), at Alcove 8 and Niche 3 of the ESF, and at the Busted Butte site. The models are applied to predict the breakthroughs at the water table for nonsorbing and sorbing radionuclides, with faults shown as the important paths for radionuclide transport. Daughter products of some important radionuclides, such as {sup 239}Pu and {sup 241}Am, have faster transport than the parents and must be considered in the unsaturated zone transport model. Colloid transport is significantly affected by colloid size, but only negligibly affected by lunetic declogging (reverse filtering) mechanisms. Unsaturated zone model uncertainties are discussed, including the sensitivity of breakthrough to the active fracture model parameter, as an example of uncertainties related to detailed flow characteristics and fracture-matrix interaction. It is expected that additional benefits from the unsaturated zone barrier for transport can be achieved by full implementation of the shadow zone concept immediately below the radionuclide release points in the waste emplacement drifts.
Rudnick, Gary; Krämer, Reinhard; Blakely, Randy D.; Murphy, Dennis L.
2014-01-01
The human SLC6 family is composed of approximately 20 structurally related symporters (co-transporters) that use the transmembrane electrochemical gradient to actively import their substrates into cells. Approximately half of the substrates of these transporters are amino acids, with others transporting biogenic amines and/or closely related compounds, such as nutrients and compatible osmolytes. In this short review, five leaders in the field discuss a number of currently important research themes that involve SLC6 transporters, highlighting the integrative role they play across a wide spectrum of different functions. The first essay, by Gary Rudnick, describes the molecular mechanism of their coupled transport which is being progressively better understood based on new crystal structures, functional studies, and modeling. Next, the question of multiple levels of transporter regulation is discussed by Reinhard Krämer, in the context of osmoregulation and stress response by the related bacterial betaine transporter BetP. The role of selected members of the human SLC6 family that function as nutrient amino acid transporters is then reviewed by François Verrey. He discusses how some of these transporters mediate the active uptake of (essential) amino acids into epithelial cells of the gut and the kidney tubule to support systemic amino acid requirements, whereas others are expressed in specific cells to support their specialized metabolism and/or growth. The most extensively studied members of the human SLC6 family are neurotransmitter reuptake transporters, many of which are important drug targets for the treatment of neuropsychiatric disorders. Randy Blakely discusses the role of posttranscriptional modifications of these proteins in regulating transporter subcellular localization and activity state. Finally, Dennis Murphy reviews how natural gene variants and mouse genetic models display consistent behavioral alterations that relate to altered extracellular
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.
Using Transport Diagnostics to Understand Chemistry Climate Model Ozone Simulations
NASA Technical Reports Server (NTRS)
Strahan, S. E.; Douglass, A. R.; Stolarski, R. S.; Akiyoshi, H.; Bekki, S.; Braesicke, P.; Butchart, N.; Chipperfield, M. P.; Cugnet, D.; Dhomse, S.; Frith, S. M.; Gettleman, A.; Hardiman, S. C.; Kinnison, D. E.; Lamarque, J.-F.; Mancini, E.; Marchand, M.; Michou, M.; Morgenstern, O.; Nakamura, T.; Olivie, D.; Pawson, S.; Pitari, G.; Plummer, D. A.; Pyle, J. A.
2010-01-01
We demonstrate how observations of N2O and mean age in the tropical and midlatitude lower stratosphere (LS) can be used to identify realistic transport in models. The results are applied to 15 Chemistry Climate Models (CCMs) participating in the 2010 WMO assessment. Comparison of the observed and simulated N2O/mean age relationship identifies models with fast or slow circulations and reveals details of model ascent and tropical isolation. The use of this process-oriented N2O/mean age diagnostic identifies models with compensating transport deficiencies that produce fortuitous agreement with mean age. We compare the diagnosed model transport behavior with a model's ability to produce realistic LS O3 profiles in the tropics and midlatitudes. Models with the greatest tropical transport problems show the poorest agreement with observations. Models with the most realistic LS transport agree more closely with LS observations and each other. We incorporate the results of the chemistry evaluations in the SPARC CCMVal Report (2010) to explain the range of CCM predictions for the return-to-1980 dates for global (60 S-60 N) and Antarctic column ozone. Later (earlier) Antarctic return dates are generally correlated to higher (lower) vortex Cl(sub y) levels in the LS, and vortex Cl(sub y) is generally correlated with the model's circulation although model Cl(sub y) chemistry or Cl(sub y) conservation can have a significant effect. In both regions, models that have good LS transport produce a smaller range of predictions for the return-to-1980 ozone values. This study suggests that the current range of predicted return dates is unnecessarily large due to identifiable model transport deficiencies.
Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model
NASA Technical Reports Server (NTRS)
Douglass, Anne R.; Schoeberl, Mark R.; Rood, Richard B.; Pawson, Steven
2002-01-01
A general circulation model (GCM) relies on various physical parameterizations and provides a solution to the atmospheric equations of motion. A data assimilation system (DAS) combines information from observations with a GCM forecast and produces analyzed meteorological fields that represent the observed atmospheric state. An off-line chemistry and transport model (CTM) can use winds and temperatures from a either a GCM or a DAS. The latter application is in common usage for interpretation of observations from various platforms under the assumption that the DAS transport represents the actual atmospheric transport. Here we compare the transport produced by a DAS with that produced by the particular GCM that is combined with observations to produce the analyzed fields. We focus on transport in the tropics and middle latitudes by comparing the age-of-air inferred from observations of SF6 and CO2 with the age-of-air calculated using GCM fields and DAS fields. We also compare observations of ozone, total reactive nitrogen, and methane with results from the two simulations. These comparisons show that DAS fields produce rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport produced by the DAS fields may be due to implicit forcing that is required by the assimilation process when there is bias between the GCM forecast and observations that are combined to produce the analyzed fields. For example, the GCM does not produce a quasi-biennial oscillation (QBO). The QBO is present in the analyzed fields because it is present in the observations, and systematic implicit forcing is required by the DAS. Any systematic bias between observations and the GCM forecast used to produce the DAS analysis is likely to corrupt the transport produced by the analyzed fields. Evaluation of transport in the lower tropical stratosphere in a global chemistry and transport model.
Convergent radial tracing of viral and solute transport in gneiss saprolite.
Taylor, Richard; Tindimugaya, Callist; Barker, John; Macdonald, David; Kulabako, Robinah
2010-01-01
Deeply weathered crystalline rock aquifer systems comprising unconsolidated saprolite and underlying fractured bedrock (saprock) underlie 40% of sub-Saharan Africa. The vulnerability of this aquifer system to contamination, particularly in rapidly urbanizing areas, remains poorly understood. In order to assess solute and viral transport in saprolite derived from Precambrian gneiss, forced-gradient tracer experiments using chloride and Escherichia coli phage PhiX174 were conducted in southeastern Uganda. The bacteriophage tracer was largely unrecovered; adsorption to the weathered crystalline rock matrix is inferred and enabled by the low pH (5.7) of site ground water and the bacteriophage's relatively high isoelectric point (pI = 6.6). Detection of the applied PhiX174 phage in the pumping well discharge at early times during the experiment traces showed, however, that average ground water flow velocities exceed that of the inert solute tracer, chloride. This latter finding is consistent with observations in other hydrogeological environments where statistically extreme sets of microscopic flow velocities are considered to transport low numbers of fecal pathogens and their proxies along a selected range of linked ground water pathways. Application of a radial advection-dispersion model with an exponentially decaying source term to the recovered chloride tracer estimates a dispersivity (alpha) of 0.8 +/- 0.1 m over a distance of 4.15 m. Specific yield (S(y)) is estimated to be 0.02 from volume balance calculations based on tracer experiments. As single-site observations, our estimates of saprolite S(y) and alpha are tentative but provide a starting point for assessing the vulnerability of saprolite aquifers in sub-Saharan Africa to contamination and estimating quantitatively the impact of climate and abstraction on ground water storage. PMID:19245374
NASA Astrophysics Data System (ADS)
Molson, J.; Mocanu, M.; Barker, J.
2008-07-01
Dissolution of oxygenated gasoline, as well as buoyancy-driven groundwater flow and transport of the multicomponent dissolved phase plumes, is simulated numerically in three dimensions. The simulations are based on a field experiment described by Mocanu (2007) in which three oxygenated gasoline sources were emplaced as nonaqueous phase liquids (NAPLs) below the water table of the shallow sand aquifer at Canadian Forces Base Borden, Ontario. The sources were composed of an ethanol-free gasoline mixture spiked with 9.8% methyl tert-butyl ether and 0.2% tert-butyl alcohol (GMT-E0), a gasoline with 10% ethanol (E10), and a source with 95% ethanol (E95). The numerical model includes dissolution of gasoline as a NAPL, density-dependent groundwater flow, advective-dispersive transport of the dissolved components, and ethanol cosolvency and degradation. Buoyancy effects in the dissolved plumes were compared under a homogeneous hydraulic conductivity field as well as with five realizations of spatially correlated random fields representing the Borden aquifer. The simulations showed that buoyancy was most significant in the E95 source plumes within the homogeneous system, having induced after 150 days a net upward displacement of the local peak concentrations for all but the least soluble component of approximately 1.5 m. The peak rise in ethanol from the GMT-E0 and E10 plumes was about 0.6 m. The results highlight the importance of shallow monitoring wells when monitoring high oxygenate fraction gasoline spills in groundwater and have implications for assessing mass fluxes and biodegradation rates.
Computational models for predicting interactions with membrane transporters.
Xu, Y; Shen, Q; Liu, X; Lu, J; Li, S; Luo, C; Gong, L; Luo, X; Zheng, M; Jiang, H
2013-01-01
Membrane transporters, including two members: ATP-binding cassette (ABC) transporters and solute carrier (SLC) transporters are proteins that play important roles to facilitate molecules into and out of cells. Consequently, these transporters can be major determinants of the therapeutic efficacy, toxicity and pharmacokinetics of a variety of drugs. Considering the time and expense of bio-experiments taking, research should be driven by evaluation of efficacy and safety. Computational methods arise to be a complementary choice. In this article, we provide an overview of the contribution that computational methods made in transporters field in the past decades. At the beginning, we present a brief introduction about the structure and function of major members of two families in transporters. In the second part, we focus on widely used computational methods in different aspects of transporters research. In the absence of a high-resolution structure of most of transporters, homology modeling is a useful tool to interpret experimental data and potentially guide experimental studies. We summarize reported homology modeling in this review. Researches in computational methods cover major members of transporters and a variety of topics including the classification of substrates and/or inhibitors, prediction of protein-ligand interactions, constitution of binding pocket, phenotype of non-synonymous single-nucleotide polymorphisms, and the conformation analysis that try to explain the mechanism of action. As an example, one of the most important transporters P-gp is elaborated to explain the differences and advantages of various computational models. In the third part, the challenges of developing computational methods to get reliable prediction, as well as the potential future directions in transporter related modeling are discussed.
Feedback network models for quantum transport.
Gough, John
2014-12-01
Quantum feedback networks have been introduced in quantum optics as a framework for constructing arbitrary networks of quantum mechanical systems connected by unidirectional quantum optical fields, and has allowed for a system theoretic approach to open quantum optics systems. Our aim here is to establish a network theory for quantum transport systems where typically the mediating fields between systems are bidirectional. Mathematically, this leads us to study quantum feedback networks where fields arrive at ports in input-output pairs, making it a special case of the unidirectional theory where inputs and outputs are paired. However, it is conceptually important to develop this theory in the context of quantum transport theory-the resulting theory extends traditional approaches which tend to view the components in quantum transport as scatterers for the various fields, in the process allowing us to consider emission and absorption of field quanta by these components. The quantum feedback network theory is applicable to both Bose and Fermi fields, moreover, it applies to nonlinear dynamics for the component systems. We advance the general theory, but study the case of linear passive quantum components in some detail.
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
Metal transport across biomembranes: emerging models for a distinct chemistry.
Argüello, José M; Raimunda, Daniel; González-Guerrero, Manuel
2012-04-20
Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive features of metal transport. Among these are the relevance of multifaceted events involving metal transfer among participating proteins, the importance of coordination geometry at transmembrane transport sites, and the presence of the largely irreversible steps associated with vectorial transport. Here, we discuss how these characteristics shape novel transition metal ion transport models.
Virtus, a model of virus transport in unsaturated soils
Yates, M.V.; Ouyang, Y.
1993-01-01
As a result of the recently proposed mandatory groundwater disinfection requirements to inactivate viruses in potable water supplies, there has been increasing interest in virus fate and transport in the subsurface. Several models have been developed to predict the fate of viruses in groundwater, but few include transport in the unsaturated zone and all require a constant virus inactivation rate. The purpose of the research was to develop a predictive model of virus fate and transport in unsaturated soils that allows the virus inactivation rate to vary on the basis of changes in soil temperature. The model was developed on the basis of the laws of mass conservation of a contaminant in porous media and couples the flows of water, viruses, and heat through the soil. Model predictions were compared with measured data of virus transport in laboratory column studies and, with the exception of one point, were within the 95 percent confidence limits of the measured concentrations.
Kinetic modelling of coupled transport across biological membranes.
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.
Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling
Kinaci, Alper; Rosenmann, Daniel; Chan, Maria K. Y. E-mail: mchan@anl.gov; Kado, Motohisa; Ling, Chen; Zhu, Gaohua; Banerjee, Debasish E-mail: mchan@anl.gov
2015-12-28
Materials that undergo metal-insulator transitions (MITs) are under intense study, because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO{sub 2} has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach with Hubbard U correction (DFT + U) to model electronic transport properties in VO{sub 2} in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high quality VO{sub 2} films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.
NASA Astrophysics Data System (ADS)
Zima, Piotr
2014-12-01
The article presents a proposal of a method for computer-aided design and analysis of breeding reservoirs in zoos and aquariums. The method applied involves the use of computer simulations of water circulation in breeding pools. A mathematical model of a pool was developed, and a tracer study was carried out. A simplified model of two-dimensional flow in the form of a biharmonic equation for the stream function (converted into components of the velocity vector) was adopted to describe the flow field. This equation, supplemented by appropriate boundary conditions, was solved numerically by the finite difference method. Next, a tracer migration equation was solved, which was a two-dimensional advection-dispersion equation describing the unsteady transport of a non-active, permanent solute. In order to obtain a proper solution, a tracer study (with rhodamine WT as a tracer) was conducted in situ. The results of these measurements were compared with numerical solutions obtained. The results of numerical simulations made it possible to reconstruct water circulation in the breading pool and to identify still water zones, where water circulation was impeded.
NASA Astrophysics Data System (ADS)
Sánchez, R.; van Milligen, B. Ph.; Carreras, B. A.
2005-05-01
It is argued that the modeling of plasma transport in tokamaks may benefit greatly from extending the usual local paradigm to accommodate scale-free transport mechanisms. This can be done by combining Lévy distributions and a nonlinear threshold condition within the continuous time random walk concept. The advantages of this nonlocal, nonlinear extension are illustrated by constructing a simple particle density transport model that, as a result of these ideas, spontaneously exhibits much of nondiffusive phenomenology routinely observed in tokamaks. The fluid limit of the system shows that the kind of equations that are appropriate to capture these dynamics are based on fractional differential operators. In them, effective diffusivities and pinch velocities are found that are dynamically set by the system in response to the specific characteristics of the fueling source and external perturbations. This fact suggests some dramatic consequences for the extrapolation of these transport properties to larger size systems.
Fokker-Planck/Transport model for neutral beam driven tokamaks
Killeen, J.; Mirin, A.A.; McCoy, M.G.
1980-01-01
The application of nonlinear Fokker-Planck models to the study of beam-driven plasmas is briefly reviewed. This evolution of models has led to a Fokker-Planck/Transport (FPT) model for neutral-beam-driven Tokamaks, which is described in detail. The FPT code has been applied to the PLT, PDX, and TFTR Tokamaks, and some representative results are presented.
Uranium transport in a crushed granodiorite: Experiments and reactive transport modeling
Dittrich, T. M.; Reimus, P. W.
2015-02-12
The primary objective of this study was to develop and demonstrate an experimental method to refine and better parameterize process models for reactive contaminant transport in aqueous subsurface environments and to reduce conservatism in such models without attempting to fully describe the geochemical system.
Predictive transport simulations of internal transport barriers using the Multi-Mode model
NASA Astrophysics Data System (ADS)
Zhu, P.; Bateman, G.; Kritz, A. H.; Horton, W.
2000-07-01
The formation of internal transport barriers observed in both Joint European Torus (JET) [P. H. Rebut, R. J. Bickerton, and B. E. Keen, Nucl. Fusion 25, 1011 (1985)] and Doublet III-D Tokamak (DIII-D) [J. L. Luxon and L. G. Davis, Fusion Technol. 8, 441 (1985)] are reproduced in predictive transport simulations. These simulations are carried out for two JET-optimized shear discharges and two DIII-D negative central shear discharges using the Multi-Mode model in the time-dependent 1-1/2-D BALDUR transport code [C. E. Singer et al., Comput. Phys. Commun. 49, 275 (1988)]. The Weiland model is used for drift modes in the Multi-Mode model in combination with either Hahm-Burrell or Hamaguchi-Horton flow shear stabilization mechanisms, where the radial electric field is inferred from the measured toroidal velocity profile and the poloidal velocity profile computed using neoclassical theory. The transport barriers are apparent in both the ion temperature and thermal diffusivity profiles of the simulations. The timing and location of the internal transport barriers in the simulations and experimental data for the DIII-D cases are in good agreement, though some differences remain for the JET discharges. The formations of internal transport barriers are interpreted as resulting from a combination of E×B flow shear and weak magnetic shear mechanisms.
NASA Astrophysics Data System (ADS)
Mondal, P. K.; Sleep, B. E.
2010-12-01
microspheres. The 0.02 and 0.2 µm microspheres were retained to a greater degree in the fracture than the 0.5 µm microspheres. In the cases of bacteriophages, retention increased with increased ionic strength and higher retention was observed for the smaller bacteriophage MS2 than the larger bacteriophage PR772. The presence of 1 mM calcium chloride increased the retention of both bacteriophages and microspheres significantly. The breakthrough data of microspheres could not be fit well with a one dimensional advection-dispersion transport model with a first order particle attachment term. Particle diffusion into the rock matrix/ micro-fissures connected to the fracture and preferential flow paths in the fracture likely contributed to the deviations from ideal one-dimensional transport behavior. Application of a three-dimensional flow model and advection-dispersion transport model incorporating matrix diffusion, colloid attachment/detachment, and decay are being conducted to provide a better understanding of the transport of viruses and virus sized particles in fractures.
ELIST 8.0 Transportation Model
Braun, M. B.; Van Groningen, C. N.
2002-03-06
The Enhanced Logistics Intratheater Support Tool (ELIST) Version 8 is a software tool designed to allow military analysts to model the deployment of cargo and personnel into theaters of operation from ports of debarkation through staging areas and theater-staging bases to in-theater destinations, usually tactical assembly areas. This document defines the parameters and heuristics to be modeled. All design and implementation decisions are derived from this document. Validation and verification of the model are based on this document.
Chemical Kinetic Modeling of Advanced Transportation Fuels
PItz, W J; Westbrook, C K; Herbinet, O
2009-01-20
Development of detailed chemical kinetic models for advanced petroleum-based and nonpetroleum based fuels is a difficult challenge because of the hundreds to thousands of different components in these fuels and because some of these fuels contain components that have not been considered in the past. It is important to develop detailed chemical kinetic models for these fuels since the models can be put into engine simulation codes used for optimizing engine design for maximum efficiency and minimal pollutant emissions. For example, these chemistry-enabled engine codes can be used to optimize combustion chamber shape and fuel injection timing. They also allow insight into how the composition of advanced petroleum-based and non-petroleum based fuels affect engine performance characteristics. Additionally, chemical kinetic models can be used separately to interpret important in-cylinder experimental data and gain insight into advanced engine combustion processes such as HCCI and lean burn engines. The objectives are: (1) Develop detailed chemical kinetic reaction models for components of advanced petroleum-based and non-petroleum based fuels. These fuels models include components from vegetable-oil-derived biodiesel, oil-sand derived fuel, alcohol fuels and other advanced bio-based and alternative fuels. (2) Develop detailed chemical kinetic reaction models for mixtures of non-petroleum and petroleum-based components to represent real fuels and lead to efficient reduced combustion models needed for engine modeling codes. (3) Characterize the role of fuel composition on efficiency and pollutant emissions from practical automotive engines.
Use of transport models for wildfire behavior simulations
Linn, R.R.; Harlow, F.H.
1998-01-01
Investigators have attempted to describe the behavior of wildfires for over fifty years. Current models for numerical description are mainly algebraic and based on statistical or empirical ideas. The authors have developed a transport model called FIRETEC. The use of transport formulations connects the propagation rates to the full conservation equations for energy, momentum, species concentrations, mass, and turbulence. In this paper, highlights of the model formulation and results are described. The goal of the FIRETEC model is to describe most probable average behavior of wildfires in a wide variety of conditions. FIRETEC represents the essence of the combination of many small-scale processes without resolving each process in complete detail.
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.
Transportation Sector Model of the National Energy Modeling System. Volume 2 -- Appendices: Part 1
1998-01-01
This volume contains input data and parameters used in the model of the transportation sector of the National Energy Modeling System. The list of Transportation Sector Model variables includes parameters for the following: Light duty vehicle modules (fuel economy, regional sales, alternative fuel vehicles); Light duty vehicle stock modules; Light duty vehicle fleet module; Air travel module (demand model and fleet efficiency model); Freight transport module; Miscellaneous energy demand module; and Transportation emissions module. Also included in these appendices are: Light duty vehicle market classes; Maximum light duty vehicle market penetration parameters; Aircraft fleet efficiency model adjustment factors; and List of expected aircraft technology improvements.
Computer modeling of electron and proton transport in chloroplasts.
Tikhonov, Alexander N; Vershubskii, Alexey V
2014-07-01
Photosynthesis is one of the most important biological processes in biosphere, which provides production of organic substances from atmospheric CO2 and water at expense of solar energy. In this review, we contemplate computer models of oxygenic photosynthesis in the context of feedback regulation of photosynthetic electron transport in chloroplasts, the energy-transducing organelles of the plant cell. We start with a brief overview of electron and proton transport processes in chloroplasts coupled to ATP synthesis and consider basic regulatory mechanisms of oxygenic photosynthesis. General approaches to computer simulation of photosynthetic processes are considered, including the random walk models of plastoquinone diffusion in thylakoid membranes and deterministic approach to modeling electron transport in chloroplasts based on the mass action law. Then we focus on a kinetic model of oxygenic photosynthesis that includes key stages of the linear electron transport, alternative pathways of electron transfer around photosystem I (PSI), transmembrane proton transport and ATP synthesis in chloroplasts. This model includes different regulatory processes: pH-dependent control of the intersystem electron transport, down-regulation of photosystem II (PSII) activity (non-photochemical quenching), the light-induced activation of the Bassham-Benson-Calvin (BBC) cycle. The model correctly describes pH-dependent feedback control of electron transport in chloroplasts and adequately reproduces a variety of experimental data on induction events observed under different experimental conditions in intact chloroplasts (variations of CO2 and O2 concentrations in atmosphere), including a complex kinetics of P700 (primary electron donor in PSI) photooxidation, CO2 consumption in the BBC cycle, and photorespiration. Finally, we describe diffusion-controlled photosynthetic processes in chloroplasts within the framework of the model that takes into account complex architecture of
Model equations for high current transport
Lee, E.P.
1985-06-01
The use of distribution functions to model transverse beam dynamics is discussed. Emphasis is placed on envelope equations, moments, the Vlasov equation, and the Kapchinski-Vladimirskij distribution. 10 refs.
Fast algorithms for transport models. Final report
Manteuffel, T.A.
1994-10-01
This project has developed a multigrid in space algorithm for the solution of the S{sub N} equations with isotropic scattering in slab geometry. The algorithm was developed for the Modified Linear Discontinuous (MLD) discretization in space which is accurate in the thick diffusion limit. It uses a red/black two-cell {mu}-line relaxation. This relaxation solves for all angles on two adjacent spatial cells simultaneously. It takes advantage of the rank-one property of the coupling between angles and can perform this inversion in O(N) operations. A version of the multigrid in space algorithm was programmed on the Thinking Machines Inc. CM-200 located at LANL. It was discovered that on the CM-200 a block Jacobi type iteration was more efficient than the block red/black iteration. Given sufficient processors all two-cell block inversions can be carried out simultaneously with a small number of parallel steps. The bottleneck is the need for sums of N values, where N is the number of discrete angles, each from a different processor. These are carried out by machine intrinsic functions and are well optimized. The overall algorithm has computational complexity O(log(M)), where M is the number of spatial cells. The algorithm is very efficient and represents the state-of-the-art for isotropic problems in slab geometry. For anisotropic scattering in slab geometry, a multilevel in angle algorithm was developed. A parallel version of the multilevel in angle algorithm has also been developed. Upon first glance, the shifted transport sweep has limited parallelism. Once the right-hand-side has been computed, the sweep is completely parallel in angle, becoming N uncoupled initial value ODE`s. The author has developed a cyclic reduction algorithm that renders it parallel with complexity O(log(M)). The multilevel in angle algorithm visits log(N) levels, where shifted transport sweeps are performed. The overall complexity is O(log(N)log(M)).
NASA Astrophysics Data System (ADS)
Brenner, Steve
2015-12-01
Since the discovery of major reserves in the Israeli exclusive economic zone (EEZ) 6 years ago, exploration and drilling for natural gas and oil have proceeded at an accelerated pace. As part of the licensing procedure for drilling, an environmental impact assessment and an emergency response plan must be presented to the authorities, which include several prespecified oil spill simulations. In this study, the MEDSLIK oil spill model has been applied for this purpose. The model accounts for time-dependent advection, dispersion, and physiochemical weathering of the surface slick. It is driven by currents produced by high-resolution dynamic downscaling of ocean reanalysis data and winds extracted from global atmospheric analyses. Worst case scenarios based on 30-day well blowouts under four sets of environmental conditions were simulated for wells located at 140, 70, and 20 km off the coast of central Israel. For the well furthest from the coast, the amount of oil remaining in the surface slick always exceeds the amount deposited on the coast. For the mid-distance well, the cases were evenly split. For the well closest to the coast, coastal deposition always exceeds the oil remaining in the slick. Additional simulations with the wind switched off helped highlight the importance of the wind in evaporation of the oil and in transporting the slick toward the southeastern coast.
Lu, Qiang; Zhu, Rui-Li; Yang, Jie; Li, Hui; Liu, Yong-Di; Lu, Shu-Guang; Luo, Qi-Shi; Lin, Kuang-Fei
2015-01-01
Natural attenuation is an effective and feasible technology for controlling groundwater contamination. This study investigated the potential effectiveness and mechanisms of natural attenuation of 1,1,1-trichloroethane (TCA) contaminants in shallow groundwater in Shanghai by using a column simulation experiment, reactive transport model, and 16S rRNA gene clone library. The results indicated that the majority of the contaminant mass was present at 2–6 m in depth, the contaminated area was approximately 1000 m × 1000 m, and natural attenuation processes were occurring at the site. The effluent breakthrough curves from the column experiments demonstrated that the effectiveness of TCA natural attenuation in the groundwater accorded with the advection-dispersion-reaction equation. The kinetic parameter of adsorption and biotic dehydrochlorination of TCA was 0.068 m3/kg and 0.0045 d–1. The contamination plume was predicted to diminish and the maximum concentration of TCA decreased to 280 μg/L. The bacterial community during TCA degradation in groundwater belonged to Trichococcus, Geobacteraceae, Geobacter, Mucilaginibacter, and Arthrobacter. PMID:26379629
Lu, Qiang; Zhu, Rui-Li; Yang, Jie; Li, Hui; Liu, Yong-Di; Lu, Shu-Guang; Luo, Qi-Shi; Lin, Kuang-Fei
2015-01-01
Natural attenuation is an effective and feasible technology for controlling groundwater contamination. This study investigated the potential effectiveness and mechanisms of natural attenuation of 1,1,1-trichloroethane (TCA) contaminants in shallow groundwater in Shanghai by using a column simulation experiment, reactive transport model, and 16S rRNA gene clone library. The results indicated that the majority of the contaminant mass was present at 2-6 m in depth, the contaminated area was approximately 1000 m × 1000 m, and natural attenuation processes were occurring at the site. The effluent breakthrough curves from the column experiments demonstrated that the effectiveness of TCA natural attenuation in the groundwater accorded with the advection-dispersion-reaction equation. The kinetic parameter of adsorption and biotic dehydrochlorination of TCA was 0.068 m(3)/kg and 0.0045 d(-1). The contamination plume was predicted to diminish and the maximum concentration of TCA decreased to 280 μg/L. The bacterial community during TCA degradation in groundwater belonged to Trichococcus, Geobacteraceae, Geobacter, Mucilaginibacter, and Arthrobacter. PMID:26379629
Lu, Qiang; Zhu, Rui-Li; Yang, Jie; Li, Hui; Liu, Yong-Di; Lu, Shu-Guang; Luo, Qi-Shi; Lin, Kuang-Fei
2015-01-01
Natural attenuation is an effective and feasible technology for controlling groundwater contamination. This study investigated the potential effectiveness and mechanisms of natural attenuation of 1,1,1-trichloroethane (TCA) contaminants in shallow groundwater in Shanghai by using a column simulation experiment, reactive transport model, and 16S rRNA gene clone library. The results indicated that the majority of the contaminant mass was present at 2-6 m in depth, the contaminated area was approximately 1000 m × 1000 m, and natural attenuation processes were occurring at the site. The effluent breakthrough curves from the column experiments demonstrated that the effectiveness of TCA natural attenuation in the groundwater accorded with the advection-dispersion-reaction equation. The kinetic parameter of adsorption and biotic dehydrochlorination of TCA was 0.068 m(3)/kg and 0.0045 d(-1). The contamination plume was predicted to diminish and the maximum concentration of TCA decreased to 280 μg/L. The bacterial community during TCA degradation in groundwater belonged to Trichococcus, Geobacteraceae, Geobacter, Mucilaginibacter, and Arthrobacter.
A multimodal location and routing model for hazardous materials transportation.
Xie, Yuanchang; Lu, Wei; Wang, Wen; Quadrifoglio, Luca
2012-08-15
The recent US Commodity Flow Survey data suggest that transporting hazardous materials (HAZMAT) often involves multiple modes, especially for long-distance transportation. However, not much research has been conducted on HAZMAT location and routing on a multimodal transportation network. Most existing HAZMAT location and routing studies focus exclusively on single mode (either highways or railways). Motivated by the lack of research on multimodal HAZMAT location and routing and the fact that there is an increasing demand for it, this research proposes a multimodal HAZMAT model that simultaneously optimizes the locations of transfer yards and transportation routes. The developed model is applied to two case studies of different network sizes to demonstrate its applicability. The results are analyzed and suggestions for future research are provided.
Entity-Centric Abstraction and Modeling Framework for Transportation Architectures
NASA Technical Reports Server (NTRS)
Lewe, Jung-Ho; DeLaurentis, Daniel A.; Mavris, Dimitri N.; Schrage, Daniel P.
2007-01-01
A comprehensive framework for representing transpportation architectures is presented. After discussing a series of preceding perspectives and formulations, the intellectual underpinning of the novel framework using an entity-centric abstraction of transportation is described. The entities include endogenous and exogenous factors and functional expressions are offered that relate these and their evolution. The end result is a Transportation Architecture Field which permits analysis of future concepts under the holistic perspective. A simulation model which stems from the framework is presented and exercised producing results which quantify improvements in air transportation due to advanced aircraft technologies. Finally, a modeling hypothesis and its accompanying criteria are proposed to test further use of the framework for evaluating new transportation solutions.
A multimodal location and routing model for hazardous materials transportation.
Xie, Yuanchang; Lu, Wei; Wang, Wen; Quadrifoglio, Luca
2012-08-15
The recent US Commodity Flow Survey data suggest that transporting hazardous materials (HAZMAT) often involves multiple modes, especially for long-distance transportation. However, not much research has been conducted on HAZMAT location and routing on a multimodal transportation network. Most existing HAZMAT location and routing studies focus exclusively on single mode (either highways or railways). Motivated by the lack of research on multimodal HAZMAT location and routing and the fact that there is an increasing demand for it, this research proposes a multimodal HAZMAT model that simultaneously optimizes the locations of transfer yards and transportation routes. The developed model is applied to two case studies of different network sizes to demonstrate its applicability. The results are analyzed and suggestions for future research are provided. PMID:22633882
A MILP-Model for the Optimization of Transports
NASA Astrophysics Data System (ADS)
Björk, Kaj-Mikael
2010-09-01
This paper presents a work in developing a mathematical model for the optimization of transports. The decisions to be made are routing decisions, truck assignment and the determination of the pickup order for a set of loads and available trucks. The model presented takes these aspects into account simultaneously. The MILP model is implemented in the Microsoft Excel environment, utilizing the LP-solve freeware as the optimization engine and Visual Basic for Applications as the modeling interface.
Sensitivity analysis of transport modeling in a fractured gneiss aquifer
NASA Astrophysics Data System (ADS)
Abdelaziz, Ramadan; Merkel, Broder J.
2015-03-01
Modeling solute transport in fractured aquifers is still challenging for scientists and engineers. Tracer tests are a powerful tool to investigate fractured aquifers with complex geometry and variable heterogeneity. This research focuses on obtaining hydraulic and transport parameters from an experimental site with several wells. At the site, a tracer test with NaCl was performed under natural gradient conditions. Observed concentrations of tracer test were used to calibrate a conservative solute transport model by inverse modeling based on UCODE2013, MODFLOW, and MT3DMS. In addition, several statistics are employed for sensitivity analysis. Sensitivity analysis results indicate that hydraulic conductivity and immobile porosity play important role in the late arrive for breakthrough curve. The results proved that the calibrated model fits well with the observed data set.
Unsaturated zone transport modeling of the Greater Confinement Disposal Site
Brown, T.
1994-12-31
Unsaturated zone transport modeling is being conducted as part of the performance assessment of the Greater Confinement Disposal (GCD) facility which is located on the Nevada Test Site. This performance assessment is based on an iterative process of modeling and data collection to assess the likelihood the site will meet the US Environmental Protection Agency`s containment, individual protection and groundwater protection requirements for the disposal of transuranic wastes, high-level wastes and spent fuel. The current iteration of the performance assessment evaluates the potential impact of future events on the transport system. The future events included in this analysis are subsidence, bioturbation, erosion, climate change, irrigated farming and drilling. This paper presents the unsaturated transport model, how it fits into the performance assessment and how the future events are incorporated in the model.
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
Modeling pollutant fate and transport in constructed wetlands
Brown, R.T.; Field, J.J.; Zanoli, M.J.; Crites, R.W.
1994-12-31
The Constructed Wetlands Fate and Aquatic Transport Evaluation Model (CWFATE) was developed to evaluate alternative design and operations of the constructed wetlands treatment system (CWTS) at the Sacramento Regional Wastewater Treatment Plant in Elk Grove, California. The model simulates the daily fate and transport of metals and other influent pollutants in an effort to predict CWTS effluent concentrations, removal efficiency, and long-term bioaccumulation of pollutants in sediment, vegetation, organic material, and aquatic organisms. Due to the difficulty of obtaining scientific information for model verification, final calibration is postponed until further field data become available.
Methods for testing transport models. Second year annual report
Singer, C.; Cox, D.
1991-11-14
Substantial progress has been made over the past year on six aspects of the work supported by this grant. As a result, we have in hand for the first time a fairly complete set of transport models and improved statistical methods for testing them against large databases. We also have initial results of such tests. These results indicate that careful application of presently available transport theories can reasonably well produce a remarkably wide variety of tokamak data.
NASA Astrophysics Data System (ADS)
Munoz-Carpena, R.; Perez-Ovilla, O.
2012-12-01
Methods to estimate surface runoff pollutant removal using dense vegetation buffers (i.e. vegetative filter strips) usually consider a limited number of factors (i.e. filter length, slope) and are in general based on empirical relationships. When an empirical approach is used, the application of the model is limited to those conditions of the data used for the regression equations. The objective of this work is to provide a flexible numerical mechanistic tool to simulate dynamics of a wide range of surface runoff pollutants through dense vegetation and their physical, chemical and biological interactions based on equations defined by the user as part of the model inputs. A flexible water quality model based on the Reaction Simulation Engine (RSE) modeling component is coupled to a transport module based on the traditional Bubnov -Galerkin finite element method to solve the advection-dispersion-reaction equation using the alternating split-operator technique. This coupled transport-reaction model is linked to the VFSMOD-W (http://abe.ufl.edu/carpena/vfsmod) program to mechanistically simulate mobile and stabile pollutants through dense vegetation based on user-defined conceptual models (differential equations written in XML language as input files). The key factors to consider in the creation of a conceptual model are the components in the buffer (i.e. vegetation, soil, sediments) and how the pollutant interacts with them. The biogeochemical reaction component was tested successfully with laboratory and field scale experiments. One of the major advantages when using this tool is that the pollutant transport and removal thought dense vegetation is related to physical and biogeochemical process occurring within the filter. This mechanistic approach increases the range of use of the model to a wide range of pollutants and conditions without modification of the core model. The strength of the model relies on the mechanistic approach used for simulating the removal of
A model for radionuclide transport in the Cooling Water System
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.
A transport model for prediction of wildfire behavior
Linn, R.R.
1997-07-01
Wildfires are a threat to human life and property, yet they are an unavoidable part of nature. In the past people have tried to predict wildfire behavior through the use of point functional models but have been unsuccessful at adequately predicting the gross behavior of the broad spectrum of fires that occur in nature. The majority of previous models do not have self-determining propagation rates. The author uses a transport approach to represent this complicated problem and produce a model that utilizes a self-determining propagation rate. The transport approach allows one to represent a large number of environments including transition regions such as those with nonhomogeneous vegetation and terrain. Some of the most difficult features to treat are the imperfectly known boundary conditions and the fine scale structure that is unresolvable, such as the specific location of the fuel or the precise incoming winds. The author accounts for the microscopic details of a fire with macroscopic resolution by dividing quantities into mean and fluctuating parts similar to what is done in traditional turbulence modelling. The author develops a complicated model that includes the transport of multiple gas species, such as oxygen and volatile hydrocarbons, and tracks the depletion of various fuels and other stationary solids and liquids. From this model the author also forms a simplified local burning model with which he performs a number of simulations for the purpose of demonstrating the properties of a self-determining transport-based wildfire model.
KINEMATIC MODELING OF MULTIPHASE SOLUTE TRANSPORT IN THE VADOSE ZONE
The goal of this research was the development of a computationally efficient simulation model for multiphase flow of organic hazardous waste constituents in the shallow soil environment. Such a model is appropriate for investigation of fate and transport of organic chemicals intr...
Validation of 1-D transport and sawtooth models for ITER
Connor, J.W.; Turner, M.F.; Attenberger, S.E.; Houlberg, W.A.
1996-12-31
In this paper the authors describe progress on validating a number of local transport models by comparing their predictions with relevant experimental data from a range of tokamaks in the ITER profile database. This database, the testing procedure and results are discussed. In addition a model for sawtooth oscillations is used to investigate their effect in an ITER plasma with alpha-particles.
An integrated coastal model for aeolian and hydrodynamic sediment transport
NASA Astrophysics Data System (ADS)
Baart, F.; den Bieman, J.; van Koningsveld, M.; Luijendijk, A. P.; Parteli, E. J. R.; Plant, N. G.; Roelvink, J. A.; Storms, J. E. A.; de Vries, S.; van Thiel de Vries, J. S. M.; Ye, Q.
2012-04-01
Dunes are formed by aeolian and hydrodynamic processes. Over the last decades numerical models were developed that capture our knowledge of the hydrodynamic transport of sediment near the coast. At the same time others have worked on creating numerical models for aeolian-based transport. Here we show a coastal model that integrates three existing numerical models into one online-coupled system. The XBeach model simulates storm-induced erosion (Roelvink et al., 2009). The Delft3D model (Lesser et al., 2004) is used for long term morphology and the Dune model (Durán et al., 2010) is used to simulate the aeolian transport. These three models were adapted to be able to exchange bed updates in real time. The updated models were integrated using the ESMF framework (Hill et al., 2004), a system for composing coupled modeling systems. The goal of this integrated model is to capture the relevant coastal processes at different time and spatial scales. Aeolian transport can be relevant during storms when the strong winds are generating new dunes, but also under relative mild conditions when the dunes are strengthened by transporting sand from the intertidal area to the dunes. Hydrodynamic transport is also relevant during storms, when high water in combination with waves can cause dunes to avalanche and erode. While under normal conditions the hydrodynamic transport can result in an onshore transport of sediment up to the intertidal area. The exchange of sediment in the intertidal area is a dynamic interaction between the hydrodynamic transport and the aeolian transport. This dynamic interaction is particularly important for simulating dune evolution at timescales longer than individual storm events. The main contribution of the integrated model is that it simulates the dynamic exchange of sediment between aeolian and hydrodynamic models in the intertidal area. By integrating the numerical models, we hope to develop a model that has a broader scope and applicability than
Modeling Saharan dust emissions, transport, deposition, and optical properties
NASA Astrophysics Data System (ADS)
Colarco, Peter Richard
We simulate Saharan dust emissions, transport, and removal with a three-dimensional aerosol transport model driven by assimilated meteorology. We explore dust distributions and optical properties for model runs over the tropical North Atlantic for time periods covering the ACE-2 (summer 1997, Canary Islands) and PRIDE (summer 2000, Puerto Rico) field experiments. Modeled dust fields are compared to ground-based, in situ, and satellite observations. Dust imaginary refractive index and single scatter albedo at UV wavelengths are inferred near source regions by computing the TOMS Aerosol Index from modeled dust fields. Our results indicate a dust aerosol that is considerably less absorbing than previous estimates. The timing of downwind dust events is generally uncorrelated with the details of the dust source process, indicating the dust exists in a persistent reservoir over source regions and the timing of its transport to remote regions is most strongly controlled by the transporting dynamics. Our model simulates the complicated vertical distributions of dust observed over Puerto Rico. The dust vertical distribution is controlled by sedimentation of dust particles and a general descending air motion over the tropical North Atlantic. Low-level dust can be transported directly from source regions, but the majority of it is efficiently eroded away in transit by wet removal processes. Our computed estimates of iron deposition fluxes into the North Atlantic are in reasonable agreement with estimates based on station data.
Modeling of far SOL plasma transport in NSTX
Sergei Krasheninnikov; Alexander Pigarov
2005-11-02
For better understanding and characterization of non-diffusive transport occurring in the NSTX tokamak edge plasma, we performed extensive simulations of NSTX edge plasmas with the multi-fluid two-dimensional UEDGE code by using realistic model for impurity sputtering sources and hybrid model for anomalous cross-field transport. Our cross-field transport model incorporates the effects of non-diffusive intermittent transport by introducing anomalous convective velocities whose spatial profile is adjusted for each ion charge state to match available experimental data. The research in 2002-2005 financial years was focused on the following areas: (i) development of capabilities for UEDGE simulation of NSTX spectroscopy data (i.e., the 3D real-geometry postprocessor UEDGE tools for comparison between UEDGE and experimental data), (ii) simulation of multi-diagnostic data from NSTX with UEDGE, (iii) study of anomalous cross-field convective transport of impurity ions, (iv) analysis of divertor plasma opacity to resonance radiation, and (v) study the effects of ballooning-like anomalous cross-field transport and spherical-torus magnetic configuration on parallel plasma flows in the SOL.
NASA Astrophysics Data System (ADS)
Ng, Chiu-On
2000-01-01
In this paper, an analytical study on the advective-dispersive transport of a chemical contaminant resulting from the discharge of contaminated fine solid particles into a two-dimensional, steady and uniform turbulent open-channel flow is presented. Because of sorptive exchange, the transport of the chemical cloud is affected by that of the suspended particulates. Such a relationship has so far not been explicitly established by intuitive arguments. The effective transport equations are formally derived by an extended method of homogenization. It is found that over a long time scale the fall velocity will delay the sediment advection, and the advection velocity and dispersion coefficient for the chemical transport will change with space and time according to the local sediment concentration. Numerical results confirm that the centers of mass of the sediment and dissolved phase clouds are not advancing at the same speed, and the dispersion of the chemical is enhanced by the local retardation factor.
Liu, Gaisheng; Lu, Zhiming; Zhang, Dongxiao
2007-01-01
A new approach has been developed for solving solute transport problems in randomly heterogeneous media using the Karhunen-Loève-based moment equation (KLME) technique proposed by Zhang and Lu (2004). The KLME approach combines the Karhunen-Loève decomposition of the underlying random conductivity field and the perturbative and polynomial expansions of dependent variables including the hydraulic head, flow velocity, dispersion coefficient, and solute concentration. The equations obtained in this approach are sequential, and their structure is formulated in the same form as the original governing equations such that any existing simulator, such as Modular Three-Dimensional Multispecies Transport Model for Simulation of Advection, Dispersion, and Chemical Reactions of Contaminants in Groundwater Systems (MT3DMS), can be directly applied as the solver. Through a series of two-dimensional examples, the validity of the KLME approach is evaluated against the classical Monte Carlo simulations. Results indicate that under the flow and transport conditions examined in this work, the KLME approach provides an accurate representation of the mean concentration. For the concentration variance, the accuracy of the KLME approach is good when the conductivity variance is 0.5. As the conductivity variance increases up to 1.0, the mismatch on the concentration variance becomes large, although the mean concentration can still be accurately reproduced by the KLME approach. Our results also indicate that when the conductivity variance is relatively large, neglecting the effects of the cross terms between velocity fluctuations and local dispersivities, as done in some previous studies, can produce noticeable errors, and a rigorous treatment of the dispersion terms becomes more appropriate.
Assessment of parametric uncertainty for groundwater reactive transport modeling,
Shi, Xiaoqing; Ye, Ming; Curtis, Gary P.; Miller, Geoffery L.; Meyer, Philip D.; Kohler, Matthias; Yabusaki, Steve; Wu, Jichun
2014-01-01
The validity of using Gaussian assumptions for model residuals in uncertainty quantification of a groundwater reactive transport model was evaluated in this study. Least squares regression methods explicitly assume Gaussian residuals, and the assumption leads to Gaussian likelihood functions, model parameters, and model predictions. While the Bayesian methods do not explicitly require the Gaussian assumption, Gaussian residuals are widely used. This paper shows that the residuals of the reactive transport model are non-Gaussian, heteroscedastic, and correlated in time; characterizing them requires using a generalized likelihood function such as the formal generalized likelihood function developed by Schoups and Vrugt (2010). For the surface complexation model considered in this study for simulating uranium reactive transport in groundwater, parametric uncertainty is quantified using the least squares regression methods and Bayesian methods with both Gaussian and formal generalized likelihood functions. While the least squares methods and Bayesian methods with Gaussian likelihood function produce similar Gaussian parameter distributions, the parameter distributions of Bayesian uncertainty quantification using the formal generalized likelihood function are non-Gaussian. In addition, predictive performance of formal generalized likelihood function is superior to that of least squares regression and Bayesian methods with Gaussian likelihood function. The Bayesian uncertainty quantification is conducted using the differential evolution adaptive metropolis (DREAM(zs)) algorithm; as a Markov chain Monte Carlo (MCMC) method, it is a robust tool for quantifying uncertainty in groundwater reactive transport models. For the surface complexation model, the regression-based local sensitivity analysis and Morris- and DREAM(ZS)-based global sensitivity analysis yield almost identical ranking of parameter importance. The uncertainty analysis may help select appropriate likelihood
Watershed-specific model for streamflow, sediment, and metal transport
Solo-Gabriele, H.M.; Perkins, F.E.
1997-01-01
Metal transport for the Aberjona River watershed, a highly urbanized watershed located near Boston, Mass., is strongly influenced by different flow components. These flow components are characterized by different response times, sediment-transport characteristics, and metal concentrations. A series of box models was developed to determine the extent to which streamflow separation was capable of reproducing the observed variability in metal transport. The model includes subunits for sub-basins draining directly toward the Aberjona River, a sub-basin draining a major tributary, a ground-water withdrawal, and channels. The input to the model is precipitation; the outputs include streamflow, suspended sediment, and metal fluxes. For the sub-basins draining directly toward the Aberjona River, streamflow was modeled as the sum of three components: quick storm flow, slow storm flow, and long-term base flow. Sediment inputs were modeled in association with each streamflow component, and metal fluxes (dissolved and particulate) were modeled by assigning a metal concentration to each streamflow and sediment input. The model reproduced most of the variability in the measured data during calibration and verification phases and therefore illustrates that the separate streamflow components play a significant role in determining the total transport of contaminants by the Aberjona River.
VIRTUS, a model of virus transport in unsaturated soils.
Yates, M V; Ouyang, Y
1992-05-01
As a result of the recently proposed mandatory groundwater disinfection requirements to inactivate viruses in potable water supplies, there has been increasing interest in virus fate and transport in the subsurface. Several models have been developed to predict the fate of viruses in groundwater, but few include transport in the unsaturated zone and all require a constant virus inactivation rate. These are serious limitations in the models, as it has been well documented that considerable virus removal occurs in the unsaturated zone and that the inactivation rate of viruses is dependent on environmental conditions. The purpose of this research was to develop a predictive model of virus fate and transport in unsaturated soils that allows the virus inactivation rate to vary on the basis of changes in soil temperature. The model was developed on the basis of the law of mass conservation of a contaminant in porous media and couples the flows of water, viruses, and heat through the soil. Model predictions were compared with measured data of virus transport in laboratory column studies and, with the exception of one point, were within the 95% confidence limits of the measured concentrations. The model should be a useful tool for anyone wishing to estimate the number of viruses entering groundwater after traveling through the soil from a contamination source. In addition, model simulations were performed to identify parameters that have a large effect on the results. This information can be used to help design experiments so that important variables are measured accurately.
Katz, Brian G.
1993-01-01
Widespread contamination of ground water in central Florida by 1,2-dibromoethane (EDB) has resulted because of its heavy usage as a soil fumigant during a 20-year period, its relatively high aqueous solubility, and the low sorption capacity of the highly permeable sandy soils lacking organic matter. Two models were used to improve understanding of biogeochemical and hydrological processes that control the transport and fate of EDB in soil and ground water. First, a mass-balance model was developed to estimate the max-imum concentration of EDB in ground water resulting from known application rates of EDB. Key processes that were quantified in the model included volatilization, diffusion of EDB vapor in soils, partitioning between aqueous and gaseous phases, sorption of EDB vapor on organic carbon and soil particles, chemical and biological degradation reactions, and nonreversible binding of EDB to soils. Model calculations using an EDB half-life of 0.65 year closely reproduced the maximum observed concentrations in ground water, 37 and 0.22 micrograms per liter, at downgradient sites in two study areas in central Florida. Maximum concentrations of EDB in ground water also were estimated in a second model that incorporated an analytical solution to the three-dimensional advection-dispersion equation for instantaneous point sources of EDB entering the flow systems in the two study areas. The model used an EDB half-life of 0.65 year (obtained from the mass-balance calculations), mean ground-water flow velocities of 0.6 to 1 meter per day, coefficients of longitudinal hydro-dynamic dispersion of 0.6 to 1.0 square meter per day, and coefficients of transverse hydrodynamic dispersion of 0.1 square meter per day. Peak concentrations of EDB in ground water calculated from the analytical model agreed closely with observed peak concentrations measured from 1983 through 1987.
Observed and Modeled Sediment Transport Around Katama Inlet, Martha's Vineyard
NASA Astrophysics Data System (ADS)
Hopkins, J.; Elgar, S.; Raubenheimer, B.
2014-12-01
Katama Inlet, connecting Katama Bay to the Atlantic Ocean on the southern shoreline of Martha's Vineyard, MA, has migrated eastward more than 2.5 km since it was breached during the Patriot's Day storm in 2007. This morphological evolution, typical of the inlet's decadal cycle of breach-migration-closure, is owing to sediment transport driven by wave-orbital velocities, breaking-wave-generated mean currents, and tidal flows. Here, the rapidly evolving shoreline near Katama Inlet and on the southern edge of Martha's Vineyard is investigated using field observations and numerical model simulations. The bathymetry was surveyed in summer 2013 and 2014, and tides, waves, and currents were measured for a month in August 2013 and 2014 in the surf zone (~2 m water depth), on the outer edge of the ebb shoal offshore of the inlet mouth (~6 m depth), and on the inner continental shelf (~7 m depth). The model [Delft3D with coupled waves (SWAN) and currents] skillfully simulates observed wave heights, wave directions, and tidal currents, and is used here to estimate sediment transport rates. Model results suggest that during the relatively calm August conditions there is little transport on the inner shelf, but there is significant transport that changes directions with the tide on the outer ebb shoal. Transport rates in the surf zone decrease and become more unidirectional (wave-driven) with distance away (west) from the mouth of the inlet. In August, transport of suspended sediments is relatively more important on the outer ebb shoal than near the surf zone, where bedload transport dominates. The relative impact of these types of simulated transport on the migration of Katama Inlet will be discussed. Funded by ONR, ASD(R&E), NSF, and NDSEG.
A Data-Driven Approach for Upscaling Solute Transport Models
NASA Astrophysics Data System (ADS)
Hill, D. J.
2004-12-01
The goal of this study is to use a machine learning tool, genetic programming (GP), a domain independent model generator, to search for an upscaled hydrologic model. The development of upscaled models of hydrologic processes has long been a concern of researchers, because computational limitations prevent the use of high-resolution models capable of resolving all of the spatial variability of model domains. In particular, researchers have struggled for decades to develop upscaled numerical models for solute transport in porous media, where the scale of variability can range from the order of a few meters in the horizontal direction but only ten to twenty centimeters in the vertical direction. A wide variety of methods have been employed to develop upscaled solute transport models, including stochastic analysis, spatial filtering, and homogenization. However, these methods all rely upon various simplifying assumptions (e.g. small conductivity variance, a grid-scale significantly larger than the largest scale of heterogeneity). Moreover, these methods usually make additional assumptions about the physics of the sub-grid processes. This study examines the use of GP to search for an upscaled model of transport of a solute pulse by horizontal flow in a perfectly stratified aquifer. GP was chosen because it creates mathematical models of input data from which information about the underlying physical processes can be extracted. This type of transport system was selected as the first application of the proposed upscaling method, because it has been extensively studied in the literature, and thus will allow for a direct comparison that will demonstrate the efficacy of the data-driven upscaling method. It has been suggested that if the upscaled model domain of this type of system is a depth averaged representation of the aquifer, the plume evolution can be modeled in a Lagrangian coordinate system as a Fickian dispersive process with a time dependent dispersion coefficient
Modelling vapour transport in Surtseyan bombs
NASA Astrophysics Data System (ADS)
McGuinness, Mark J.; Greenbank, Emma; Schipper, C. Ian
2016-05-01
We address questions that arise if a slurry containing liquid water is enclosed in a ball of hot viscous vesicular magma ejected as a bomb in the context of a Surtseyan eruption. We derive a mathematical model for transient changes in temperature and pressure due to flashing of liquid water to vapour inside the bomb. The magnitude of the transient pressure changes that are typically generated are calculated together with their dependence on material properties. A single criterion to determine whether the bomb will fragment as a result of the pressure changes is derived. Timescales for ejection of water vapour from a bomb that remains intact are also revealed.
Modeling transport and deposition of the Mekong River sediment
Xue, Zuo; He, Ruoying; Liu, J. Paul; Warner, John C.
2012-01-01
A Coupled Wave–Ocean–SedimentTransport Model was used to hindcast coastal circulation and fine sedimenttransport on the Mekong shelf in southeastern Asian in 2005. Comparisons with limited observations showed that the model simulation captured the regional patterns and temporal variability of surface wave, sea level, and suspended sediment concentration reasonably well. Significant seasonality in sedimenttransport was revealed. In summer, a large amount of fluvial sediments was delivered and deposited near the MekongRiver mouth. In the following winter, strong ocean mixing, and coastal current lead to resuspension and southwestward dispersal of a small fraction of previously deposited sediments. Model sensitivity experiments (with reduced physics) were performed to investigate the impact of tides, waves, and remotely forced ambient currents on the transport and dispersal of the fluvial sediment. Strong wave mixing and downwelling-favorable coastal current associated with the more energetic northeast monsoon in the winter season are the main factors controlling the southwestward along-shelf transport.
Catalog of selected heavy duty transport energy management models
NASA Technical Reports Server (NTRS)
Colello, R. G.; Boghani, A. B.; Gardella, N. C.; Gott, P. G.; Lee, W. D.; Pollak, E. C.; Teagan, W. P.; Thomas, R. G.; Snyder, C. M.; Wilson, R. P., Jr.
1983-01-01
A catalog of energy management models for heavy duty transport systems powered by diesel engines is presented. The catalog results from a literature survey, supplemented by telephone interviews and mailed questionnaires to discover the major computer models currently used in the transportation industry in the following categories: heavy duty transport systems, which consist of highway (vehicle simulation), marine (ship simulation), rail (locomotive simulation), and pipeline (pumping station simulation); and heavy duty diesel engines, which involve models that match the intake/exhaust system to the engine, fuel efficiency, emissions, combustion chamber shape, fuel injection system, heat transfer, intake/exhaust system, operating performance, and waste heat utilization devices, i.e., turbocharger, bottoming cycle.
Physics models in the toroidal transport code PROCTR
Howe, H.C.
1990-08-01
The physics models that are contained in the toroidal transport code PROCTR are described in detail. Time- and space-dependent models are included for the plasma hydrogenic-ion, helium, and impurity densities, the electron and ion temperatures, the toroidal rotation velocity, and the toroidal current profile. Time- and depth-dependent models for the trapped and mobile hydrogenic particle concentrations in the wall and a time-dependent point model for the number of particles in the limiter are also included. Time-dependent models for neutral particle transport, neutral beam deposition and thermalization, fusion heating, impurity radiation, pellet injection, and the radial electric potential are included and recalculated periodically as the time-dependent models evolve. The plasma solution is obtained either in simple flux coordinates, where the radial shift of each elliptical, toroidal flux surface is included to maintain an approximate pressure equilibrium, or in general three-dimensional torsatron coordinates represented by series of helical harmonics. The detailed coupling of the plasma, scrape-off layer, limiter, and wall models through the neutral transport model makes PROCTR especially suited for modeling of recycling and particle control in toroidal plasmas. The model may also be used in a steady-state profile analysis mode for studying energy and particle balances starting with measured plasma profiles.
The input variables for a numerical model of reactive solute transport in groundwater include both transport parameters, such as hydraulic conductivity and infiltration, and reaction parameters that describe the important chemical and biological processes in the system. These pa...
Multiscale modeling for fluid transport in nanosystems.
Lee, Jonathan W.; Jones, Reese E.; Mandadapu, Kranthi Kiran; Templeton, Jeremy Alan; Zimmerman, Jonathan A.
2013-09-01
Atomistic-scale behavior drives performance in many micro- and nano-fluidic systems, such as mircrofludic mixers and electrical energy storage devices. Bringing this information into the traditionally continuum models used for engineering analysis has proved challenging. This work describes one such approach to address this issue by developing atomistic-to-continuum multi scale and multi physics methods to enable molecular dynamics (MD) representations of atoms to incorporated into continuum simulations. Coupling is achieved by imposing constraints based on fluxes of conserved quantities between the two regions described by one of these models. The impact of electric fields and surface charges are also critical, hence, methodologies to extend finite-element (FE) MD electric field solvers have been derived to account for these effects. Finally, the continuum description can have inconsistencies with the coarse-grained MD dynamics, so FE equations based on MD statistics were derived to facilitate the multi scale coupling. Examples are shown relevant to nanofluidic systems, such as pore flow, Couette flow, and electric double layer.
Enhancements to the Branched Lagrangian Transport Modeling System
Jobson, Harvey E.
1997-01-01
The Branched Lagrangian Transport Model (BLTM) has received wide use within the U.S. Geological Survey over the past 10 years. This report documents the enhancements and modifications that have been made to this modeling system since it was first introduced. The programs in the modeling system are arranged into five levels?programs to generate time-series of meteorological data (EQULTMP, SOLAR), programs to process time-series data (INTRP, MRG), programs to build input files for transport model (BBLTM, BQUAL2E), the model with defined reaction kinetics (BLTM, QUAL2E), and post processor plotting programs (CTPLT, CXPLT). An example application is presented to illustrate how the modeling system can be used to simulate 10 water-quality constituents in the Chattahoochee River below Atlanta, Georgia.
Groundwater transport modeling with nonlinear sorption and intraparticle diffusion
NASA Astrophysics Data System (ADS)
Singh, Anshuman; Allen-King, Richelle M.; Rabideau, Alan J.
2014-08-01
Despite recent advances in the mechanistic understanding of sorption in groundwater systems, most contaminant transport models provide limited support for nonideal sorption processes such as nonlinear isotherms and/or diffusion-limited sorption. However, recent developments in the conceptualization of "dual mode" sorption for hydrophobic organic contaminants have provided more realistic and mechanistically sound alternatives to the commonly used Langmuir and Freundlich models. To support the inclusion of both nonlinear and diffusion-limited sorption processes in groundwater transport models, this paper presents two numerical algorithms based on the split operator approach. For the nonlinear equilibrium scenario, the commonly used two-step split operator algorithm has been modified to provide a more robust treatment of complex multi-parameter isotherms such as the Polanyi-partitioning model. For diffusion-limited sorption, a flexible three step split-operator procedure is presented to simulate intraparticle diffusion in multiple spherical particles with different sizes and nonlinear isotherms. Numerical experiments confirmed the accuracy of both algorithms for several candidate isotherms. However, the primary advantages of the algorithms are: (1) flexibility to accommodate any isotherm equation including "dual mode" and similar expressions, and (2) ease of adapting existing grid-based transport models of any dimensionality to include nonlinear sorption and/or intraparticle diffusion. Comparisons are developed for one-dimensional transport scenarios with different isotherms and particle configurations. Illustrative results highlight (1) the potential influence of isotherm model selection on solute transport predictions, and (2) the combined effects of intraparticle diffusion and nonlinear sorption on the plume transport and flushing for both single-particle and multi-particle scenarios.
Rotman, D.A.; Tannahill, J.R.; Kinnison, D.E.; Connell, P.S.; Bergmann, D.; Proctor, D.; Rodriquez, J.M.; Lin, S.J.; Rood, R.B.; Prather, M.J.; Rasch, P.J.; Considine, D.B.; Ramaroson, R.; Kawa, S.R.
2000-04-25
We describe the three dimensional global stratospheric chemistry model developed under the NASA Global Modeling Initiative (GMI) to assess the possible environmental consequences from the emissions of a fleet of proposed high speed civil transport aircraft. This model was developed through a unique collaboration of the members of the GMI team. Team members provided computational modules representing various physical and chemical processes, and analysis of simulation results through extensive comparison to observation. The team members' modules were integrated within a computational framework that allowed transportability and simulations on massively parallel computers. A unique aspect of this model framework is the ability to interchange and intercompare different submodules to assess the sensitivity of numerical algorithms and model assumptions to simulation results. In this paper, we discuss the important attributes of the GMI effort, describe the GMI model computational framework and the numerical modules representing physical and chemical processes. As an application of the concept, we illustrate an analysis of the impact of advection algorithms on the dispersion of a NO{sub y}-like source in the stratosphere which mimics that of a fleet of commercial supersonic transports (High-Speed Civil Transport (HSCT)) flying between 17 and 20 kilometers.
A three-dimensional transport model for the middle atmosphere
NASA Technical Reports Server (NTRS)
Rasch, Philip J.; Tie, Xuexi; Boville, Byron A.; Williamson, David L.
1994-01-01
In this paper we describe fundamental properties of an 'off-line' three-dimensional transport model, that is, a model which uses prescribed rather than predicted winds. The model is currently used primarily for studying problems of the middle atmosphere because we have not (yet) incorporated a formulation for the convective transport of trace species, a prerequisite for many tropospheric problems. The off-line model is simpler and less expensive than a model which predicts the wind and mass evolution (an 'on-line' model), but it is more complex than the two-dimensional (2-D) zonally averaged transport models often used in the study of chemistry and transport in the middle atmosphere. It thus serves as a model of intermediate complexity and can fill a useful niche for the study of transport and chemistry. We compare simulations of four tracers, released in the lower stratosphere, in both the on- and off-line models to document the difference resulting from differences in modeling the same problem with this intermediate model. These differences identify the price to be paid in going to a cheaper and simpler calculation. The off-line model transports a tracer in three dimensions. For this reason, it requires fewer approximations than 2-D transport model, which must parameterize the effects of mixing by transient and zonally asymmetric wind features. We compare simulations of the off-line model with simulations of a 2-D model for two problems. First, we compare 2-D and three-dimensional (3-D) models by simulating the emission of an NO(x)-like tracer by a fleet of high-speed aircraft. The off-line model is then used to simulate the transport of C-14 and to contrast its simulation properties to that of the host of 2-D models which participated in an identical simulation in a recent NASA model intercomparison. The off-line model is shown to be somewhat sensitive to the sampling strategy for off-line winds. Simulations with daily averaged winds are in very good qualitative
A transport model for computer simulation of wildfires
Linn, R.
1997-12-31
Realistic self-determining simulation of wildfires is a difficult task because of a large variety of important length scales (including scales on the size of twigs or grass and the size of large trees), imperfect data, complex fluid mechanics and heat transfer, and very complicated chemical reactions. The author uses a transport approach to produce a model that exhibits a self-determining propagation rate. The transport approach allows him to represent a large number of environments such as those with nonhomogeneous vegetation and terrain. He accounts for the microscopic details of a fire with macroscopic resolution by dividing quantities into mean and fluctuating parts similar to what is done in traditional turbulence modeling. These divided quantities include fuel, wind, gas concentrations, and temperature. Reaction rates are limited by the mixing process and not the chemical kinetics. The author has developed a model that includes the transport of multiple gas species, such as oxygen and volatile hydrocarbons, and tracks the depletion of various fuels and other stationary solids and liquids. From this model he develops a simplified local burning model with which he performs a number of simulations that demonstrate that he is able to capture the important physics with the transport approach. With this simplified model he is able to pick up the essence of wildfire propagation, including such features as acceleration when transitioning to upsloping terrain, deceleration of fire fronts when they reach downslopes, and crowning in the presence of high winds.
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.
NASA Technical Reports Server (NTRS)
Bey, I.; Jacob, D. J.; Liu, H.; Yantosca, R. M.; Sachse, G. W.
2004-01-01
We propose a new methodology to characterize errors in the representation of transport processes in chemical transport models. We constrain the evaluation of a global three-dimensional chemical transport model (GEOS-CHEM) with an extended dataset of carbon monoxide (CO) concentrations obtained during the Transport and Chemical Evolution over the Pacific (TRACE-P) aircraft campaign. The TRACEP mission took place over the western Pacific, a region frequently impacted by continental outflow associated with different synoptic-scale weather systems (such as cold fronts) and deep convection, and thus provides a valuable dataset. for our analysis. Model simulations using both forecast and assimilated meteorology are examined. Background CO concentrations are computed as a function of latitude and altitude and subsequently subtracted from both the observed and the model datasets to focus on the ability of the model to simulate variability on a synoptic scale. Different sampling strategies (i.e., spatial displacement and smoothing) are applied along the flight tracks to search for systematic model biases. Statistical quantities such as correlation coefficient and centered root-mean-square difference are computed between the simulated and the observed fields and are further inter-compared using Taylor diagrams. We find no systematic bias in the model for the TRACE-P region when we consider the entire dataset (i.e., from the surface to 12 km ). This result indicates that the transport error in our model is globally unbiased, which has important implications for using the model to conduct inverse modeling studies. Using the First-Look assimilated meteorology only provides little improvement of the correlation, in comparison with the forecast meteorology. These general statements can be refined when the entire dataset is divided into different vertical domains, i.e., the lower troposphere (less than 2 km), the middle troposphere (2-6 km), and the upper troposphere (greater than
Characterization of Anomalous Contaminant Transport via Push-Pull Tracer Tests
NASA Astrophysics Data System (ADS)
Hansen, S. K.; Vesselinov, V. V.; Berkowitz, B.
2015-12-01
Push-pull (single-well-injection-withdrawal) tracer tests are widely used as an economical means of characterizing field-scale solute transport properties such as sorption and dispersion. Typically, these are analyzed by means of analytic solutions that assume transport obeys the radial advection-dispersion equation. We revisit this approach as: (1) Recognition of the ubiquity of anomalous transport and its impact on contaminant remediation necessitates the use of new methods to characterize it, and (2) Improved computational power and numerical methods have rendered reliance on analytical solutions obsolete. Here, we present a technique for characterizing diffusion-driven anomalous transport (i.e., anomalous transport driven by a "trapping" process whose trapping and release statistics are independent of the groundwater flow velocity). Examples include diffusion into low permeability zones, kinetic sorption, and matrix diffusion. Using field observations, we simultaneously calibrate an exponential probability distribution for time spent on a single sojourn in the mobile domain and a truncated power law probability distribution for time spent on a single sojourn in the immobile domain via a stochastic global optimization technique. The calibrated distributions, being independent of the flow regime, are applicable to the same domain under any flow conditions, including linear flow. In the context of the continuous time random walk (CTRW), one may simply define a transition to represent a single trap-and-release cycle, and directly compute the spatiotemporal transition distribution that defines the CTRW from the two calibrated distributions and the local seepage velocity (so that existing CTRW transport theory applies). A test of our methodology against a push-pull test from the MADE site demonstrated fitting performance comparable to that of a 3-D MODFLOW/MT3DMS model with a variety of hydraulic conductivity zones and explicit treatment of mobile-immobile mass
Continuous Modeling of Calcium Transport Through Biological Membranes
NASA Astrophysics Data System (ADS)
Jasielec, J. J.; Filipek, R.; Szyszkiewicz, K.; Sokalski, T.; Lewenstam, A.
2016-06-01
In this work an approach to the modeling of the biological membranes where a membrane is treated as a continuous medium is presented. The Nernst-Planck-Poisson model including Poisson equation for electric potential is used to describe transport of ions in the mitochondrial membrane—the interface which joins mitochondrial matrix with cellular cytosis. The transport of calcium ions is considered. Concentration of calcium inside the mitochondrion is not known accurately because different analytical methods give dramatically different results. We explain mathematically these differences assuming the complexing reaction inside mitochondrion and the existence of the calcium set-point (concentration of calcium in cytosis below which calcium stops entering the mitochondrion).
Continuous Modeling of Calcium Transport Through Biological Membranes
NASA Astrophysics Data System (ADS)
Jasielec, J. J.; Filipek, R.; Szyszkiewicz, K.; Sokalski, T.; Lewenstam, A.
2016-08-01
In this work an approach to the modeling of the biological membranes where a membrane is treated as a continuous medium is presented. The Nernst-Planck-Poisson model including Poisson equation for electric potential is used to describe transport of ions in the mitochondrial membrane—the interface which joins mitochondrial matrix with cellular cytosis. The transport of calcium ions is considered. Concentration of calcium inside the mitochondrion is not known accurately because different analytical methods give dramatically different results. We explain mathematically these differences assuming the complexing reaction inside mitochondrion and the existence of the calcium set-point (concentration of calcium in cytosis below which calcium stops entering the mitochondrion).
NASA Technical Reports Server (NTRS)
Fleming, Eric L.; Jackman, Charles H.; Considine, David B.; Stolarski, Richard S.
1999-01-01
In this study, we examine the sensitivity of long lived tracers to changes in the base transport components in our 2-D model. Changes to the strength of the residual circulation in the upper troposphere and stratosphere and changes to the lower stratospheric K(sub zz) had similar effects in that increasing the transport rates decreased the overall stratospheric mean age, and increased the rate of removal of material from the stratosphere. Increasing the stratospheric K(sub yy) increased the mean age due to the greater recycling of air parcels through the middle atmosphere, via the residual circulation, before returning to the troposphere. However, increasing K(sub yy) along with self-consistent increases in the corresponding planetary wave drive, which leads to a stronger residual circulation, more than compensates for the K(sub yy)-effect, and produces significantly younger ages throughout the stratosphere. Simulations with very small tropical stratospheric K(sub yy) decreased the globally averaged age of air by as much as 25% in the middle and upper stratosphere, and resulted in substantially weaker vertical age gradients above 20 km in the extratropics. We found only very small stratospheric tracer sensitivity to the magnitude of the horizontal mixing across the tropopause, and to the strength of the mesospheric gravity wave drag and diffusion used in the model. We also investigated the transport influence on chemically active tracers and found a strong age-tracer correlation, both in concentration and calculated lifetimes. The base model transport gives the most favorable overall comparison with a variety of inert tracer observations, and provides a significant improvement over our previous 1995 model transport. Moderate changes to the base transport were found to provide modest agreement with some of the measurements. Transport scenarios with residence times ranging from moderately shorter to slightly longer relative to the base case simulated N2O lifetimes
NASA Astrophysics Data System (ADS)
Molins, S.; Mayer, K.
2007-05-01
The unsaturated zone acts as a buffer zone for contaminants on their way to the water table but can also attenuate the emission of contaminants leaving the subsurface environment through the gas phase. A reactive transport model that includes multicomponent gas transport has been developed to investigate the processes that contribute to the generation and attenuation of contaminants in the unsaturated zone. In particular, the model is suitable to study the feedback processes between advective-diffusive gas transport and geochemical reactions. The model is also able to estimate diffusive and advective contributions to gas transport in multicomponent systems. Two model applications are presented that investigate gas transport and reactions in mine tailings and at a site with organic contamination. In mine tailings, atmospheric oxygen transported into the sediment column is consumed in the oxidation of sulfide minerals. Gas volume loss caused by the consumption of atmospheric oxygen drives advective fluxes. In the absence of carbonate minerals, the advective component accounts for 16 % of the net oxygen flux into the column, while, in a carbonate-rich system, advection accounts for 10 % of the net oxygen flux. Dissolution of carbonate minerals has a moderating effect on advective gas transport since carbon dioxide can partially compensate for the depletion of oxygen. At an oil spill site, volatilization and degradation of organic contaminants cause advective and diffusive fluxes of organic vapors away from the source zone. At early stages, volatilization dominates and oxidation of these organic vapors attenuates the emission of contaminants to the atmosphere. The contribution of advection to organic vapor fluxes is significant initially but decreases with time. At later stages, the oil source becomes depleted of its most volatile fraction, and anaerobic degradation of aromatic compounds and heavier n-alkanes results in the production of methane. Up to 15 % of methane
Simple models for fluid transport during peritoneal dialysis.
Waniewski, J; Heimbürger, O; Werynski, A; Lindholm, B
1996-08-01
Peritoneal fluid transport can be predicted using different simplified formulas. To evaluate three such models, fluid transport was studied in 38 single six hour dwell studies using standard glucose 1.36% (n = 9), 2.27% (n = 9) and 3.86% (n = 20) dialysis fluids as well as amino acid 2.70% fluid (n = 8) in 33 patients on continuous ambulatory peritoneal dialysis (CAPD). Dialysate volume and the peritoneal absorption rate were measured using radioiodinated serum albumin (RISA) as a marker. The dialysate volume over dwell time curves were examined using three mathematical models of fluid transport for solutions with a crystalloid osmotic agent: Model P based on phenomenologically derived exponential function of time (Pyle, 1981), Model OS based on linear relationship between the rate of net volume change, Qv, to the difference of osmolality in dialysate and blood, and Model G based on linear relationship between Qv and the difference of glucose concentration in dialysate and blood. All these models provided a good description of the measured dialysate volume over time curves, however the descriptions with Models OS and G for glucose 3.86% fluid were slightly but significantly less precise. The coefficients of Model OS were stable in time, but the coefficients of Model G and P dependend in general on the time period used for their estimation, especially for glucose 3.86% dialysis fluid. The evaluation of dwell studies with solutions containing amino acid 2.70% (instead of glucose) as osmotic agent, using Model OS and P, showed that the transport coefficients were stable in time and both models provided equally precise descriptions. These results suggested that all three models can be used but models P and OS can be preferred for practical applications such as predictions of fluid transport with alternative cristalloid osmotic agents. Furthermore, we found that the peritoneal barrier for fluid transport may change transiently during exchanges with the standard glucose
Unsaturated Groundwater and Heat Transport Model
2008-05-15
TOUGH2-MP is a massive parallel version of the TOUGH2 Code, designed for computationally efficient parallel simulation of isothermal and nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. The code runs on computers with parallel architecture or clusters and can be used for applications, such as radioactive waste disposal, CO2 geological sequestration, environmental assessment and remediation, reservoir engineering, and groundwater hydrology. The parallel simulator has achieved orders-of-the-magnitude improvement inmore » computational time and/or modeling problem size. The parallel simulator uses fully implicit time differencing and solves large, sparse linear systems arising from discretization of the partial differential equations for mass and energy balance. A domain decomposition approach is adopted for multiphase flow simulations with coarse- granularity parallel computation. Current version of TOUGH2-MP includes following modules: EOS1, EOS2, EOS3, EOS4, EOS5, EOS7, EOS7R, E0S8, EOS9, ECO2N, EWASG, and T2R3D.« less
Stollenwerk, K.G.
1998-01-01
A natural-gradient tracer test was conducted in an unconfined sand and gravel aquifer on Cape Cod, Massachusetts. Molybdate was included in the injectate to study the effects of variable groundwater chemistry on its aqueous distribution and to evaluate the reliability of laboratory experiments for identifying and quantifying reactions that control the transport of reactive solutes in groundwater. Transport of molybdate in this aquifer was controlled by adsorption. The amount adsorbed varied with aqueous chemistry that changed with depth as freshwater recharge mixed with a plume of sewage-contaminated groundwater. Molybdate adsorption was strongest near the water table where pH (5.7) and the concentration of the competing solutes phosphate (2.3 micromolar) and sulfate (86 micromolar) were low. Adsorption of molybdate decreased with depth as pH increased to 6.5, phosphate increased to 40 micromolar, and sulfate increased to 340 micromolar. A one-site diffuse-layer surface-complexation model and a two-site diffuse-layer surface-complexation model were used to simulate adsorption. Reactions and equilibrium constants for both models were determined in laboratory experiments and used in the reactive-transport model PHAST to simulate the two-dimensional transport of molybdate during the tracer test. No geochemical parameters were adjusted in the simulation to improve the fit between model and field data. Both models simulated the travel distance of the molybdate cloud to within 10% during the 2-year tracer test; however, the two-site diffuse-layer model more accurately simulated the molybdate concentration distribution within the cloud.
Paybins, Katherine S.; Nishikawa, Tracy; Izbicki, John A.; Reichard, Eric G.
1998-01-01
To better understand flow processes, solute-transport processes, and ground-water/surface-water interactions on the Santa Clara River in Ventura County, California, a 24-hour fluorescent-dye tracer study was performed under steady-state flow conditions on a 28-mile reach of the river. The study reach includes perennial (uppermost and lowermost) subreaches and ephemeral subreaches of the lower Piru Creek and the middle Santa Clara River. Dye was injected at a site on Piru Creek, and fluorescence of river water was measured continuously at four sites and intermittently at two sites. Discharge measurements were also made at the six sites. The time of travel of the dye, peak dye concentration, and time-variance of time-concentration curves were obtained at each site. The long tails of the time-concentration curves are indicative of sources/sinks within the river, such as riffles and pools, or transient bank storage. A statistical analysis of the data indicates that, in general, the transport characteristics follow Fickian theory. These data and previously collected discharge data were used to calibrate a one-dimensional flow model (DAFLOW) and a solute-transport model (BLTM). DAFLOW solves a simplified form of the diffusion-wave equation and uses empirical relations between flow rate and cross-sectional area, and flow rate and channel width. BLTM uses the velocity data from DAFLOW and solves the advection-dispersion transport equation, including first-order decay. The simulations of dye transport indicated that (1) ground-water recharge explains the loss of dye mass in the middle, ephemeral, subreaches, and (2) ground-water recharge does not explain the loss of dye mass in the uppermost and lowermost, perennial, subreaches. This loss of mass was simulated using a linear decay term. The loss of mass in the perennial subreaches may be caused by a combination of photodecay or adsorption/desorption.
Analytical model of reactive transport processes with spatially variable coefficients
Simpson, Matthew J.; Morrow, Liam C.
2015-01-01
Analytical solutions of partial differential equation (PDE) models describing reactive transport phenomena in saturated porous media are often used as screening tools to provide insight into contaminant fate and transport processes. While many practical modelling scenarios involve spatially variable coefficients, such as spatially variable flow velocity, v(x), or spatially variable decay rate, k(x), most analytical models deal with constant coefficients. Here we present a framework for constructing exact solutions of PDE models of reactive transport. Our approach is relevant for advection-dominant problems, and is based on a regular perturbation technique. We present a description of the solution technique for a range of one-dimensional scenarios involving constant and variable coefficients, and we show that the solutions compare well with numerical approximations. Our general approach applies to a range of initial conditions and various forms of v(x) and k(x). Instead of simply documenting specific solutions for particular cases, we present a symbolic worksheet, as supplementary material, which enables the solution to be evaluated for different choices of the initial condition, v(x) and k(x). We also discuss how the technique generalizes to apply to models of coupled multispecies reactive transport as well as higher dimensional problems. PMID:26064648
Forest Canopy Processes in a Regional Chemical Transport Model
NASA Astrophysics Data System (ADS)
Makar, Paul; Staebler, Ralf; Akingunola, Ayodeji; Zhang, Junhua; McLinden, Chris; Kharol, Shailesh; Moran, Michael; Robichaud, Alain; Zhang, Leiming; Stroud, Craig; Pabla, Balbir; Cheung, Philip
2016-04-01
Forest canopies have typically been absent or highly parameterized in regional chemical transport models. Some forest-related processes are often considered - for example, biogenic emissions from the forests are included as a flux lower boundary condition on vertical diffusion, as is deposition to vegetation. However, real forest canopies comprise a much more complicated set of processes, at scales below the "transport model-resolved scale" of vertical levels usually employed in regional transport models. Advective and diffusive transport within the forest canopy typically scale with the height of the canopy, and the former process tends to dominate over the latter. Emissions of biogenic hydrocarbons arise from the foliage, which may be located tens of metres above the surface, while emissions of biogenic nitric oxide from decaying plant matter are located at the surface - in contrast to the surface flux boundary condition usually employed in chemical transport models. Deposition, similarly, is usually parameterized as a flux boundary condition, but may be differentiated between fluxes to vegetation and fluxes to the surface when the canopy scale is considered. The chemical environment also changes within forest canopies: shading, temperature, and relativity humidity changes with height within the canopy may influence chemical reaction rates. These processes have been observed in a host of measurement studies, and have been simulated using site-specific one-dimensional forest canopy models. Their influence on regional scale chemistry has been unknown, until now. In this work, we describe the results of the first attempt to include complex canopy processes within a regional chemical transport model (GEM-MACH). The original model core was subdivided into "canopy" and "non-canopy" subdomains. In the former, three additional near-surface layers based on spatially and seasonally varying satellite-derived canopy height and leaf area index were added to the original model
Modeling biogechemical reactive transport in a fracture zone
Molinero, Jorge; Samper, Javier; Yang, Chan Bing, and Zhang, Guoxiang; Guoxiang, Zhang
2005-01-14
A coupled model of groundwater flow, reactive solute transport and microbial processes for a fracture zone of the Aspo site at Sweden is presented. This is the model of the so-called Redox Zone Experiment aimed at evaluating the effects of tunnel construction on the geochemical conditions prevailing in a fracture granite. It is found that a model accounting for microbially-mediated geochemical processes is able to reproduce the unexpected measured increasing trends of dissolved sulfate and bicarbonate. The model is also useful for testing hypotheses regarding the role of microbial processes and evaluating the sensitivity of model results to changes in biochemical parameters.
Landkamer, Lee L.; Harvey, Ronald W.; Scheibe, Timothy D.; Ryan, Joseph N.
2013-05-11
A new colloid transport model is introduced that is conceptually simple but captures the essential features of complicated attachment and detachment behavior of colloids when conditions of secondary minimum attachment exist. This model eliminates the empirical concept of collision efficiency; the attachment rate is computed directly from colloid filtration theory. Also, a new paradigm for colloid detachment based on colloid population heterogeneity is introduced. Assuming the dispersion coefficient can be estimated from tracer behavior, this model has only two fitting parameters: (1) the fraction of colloids that attach irreversibly and (2) the rate at which reversibly attached colloids leave the surface. These two parameters were correlated to physical parameters that control colloid transport such as the depth of the secondary minimum and pore water velocity. Given this correlation, the model serves as a heuristic tool for exploring the influence of physical parameters such as surface potential and fluid velocity on colloid transport. This model can be extended to heterogeneous systems characterized by both primary and secondary minimum deposition by simply increasing the fraction of colloids that attach irreversibly.
Dissipative particle dynamics model for colloid transport in porous media
Pan, W.; Tartakovsky, A. M.
2013-08-01
We present that the transport of colloidal particles in porous media can be effectively modeled with a new formulation of dissipative particle dynamics, which augments standard DPD with non-central dissipative shear forces between particles while preserving angular momentum. Our previous studies have demonstrated that the new formulation is able to capture accurately the drag forces as well as the drag torques on colloidal particles that result from the hydrodynamic retardation effect. In the present work, we use the new formulation to study the contact efficiency in colloid filtration in saturated porous media. Note that the present model include all transport mechanisms simultaneously, including gravitational sedimentation, interception and Brownian diffusion. Our results of contact efficiency show a good agreement with the predictions of the correlation equation proposed by Tufenkji and EliMelech, which also incorporate all transport mechanisms simultaneously without the additivity assumption.
Spatial Markov model of anomalous transport through random lattice networks.
Kang, Peter K; Dentz, Marco; Le Borgne, Tanguy; Juanes, Ruben
2011-10-28
Flow through lattice networks with quenched disorder exhibits a strong correlation in the velocity field, even if the link transmissivities are uncorrelated. This feature, which is a consequence of the divergence-free constraint, induces anomalous transport of passive particles carried by the flow. We propose a Lagrangian statistical model that takes the form of a continuous time random walk with correlated velocities derived from a genuinely multidimensional Markov process in space. The model captures the anomalous (non-Fickian) longitudinal and transverse spreading, and the tail of the mean first-passage time observed in the Monte Carlo simulations of particle transport. We show that reproducing these fundamental aspects of transport in disordered systems requires honoring the correlation in the Lagrangian velocity.
Method for modeling radiative transport in luminescent particulate media.
Hughes, Michael D; Borca-Tasciuc, Diana-Andra; Kaminski, Deborah A
2016-04-20
Modeling radiative transport in luminescent particulate media is important to a variety of applications, from biomedical imaging to solar power harvesting. When absorption and scattering from individual particles must be considered, the description of radiative transport is not straightforward. For large particles and interparticle spacing, geometrical optics can be employed. However, this approach requires accurate knowledge of several particle properties, such as index of refraction and absorption coefficient, along with particle geometry and positioning. Because the determination of these variables is often nontrivial, we developed an approach for modeling radiative transport in such media, which combines two simple experiments with Monte Carlo simulations to determine the particle extinction coefficient (Γ) and the probability of absorption of light by a particle (P_{A}). The method is validated on samples consisting of luminescent phosphor powder dispersed in a silicone matrix. PMID:27140095
An adaptive atmospheric transport model for the Nevada Test Site
Pepper, D.W.; Randerson, D.
1998-12-31
The need to accurately calculate the transport of hazardous material is paramount to environmental safety and health activities, as well as to establish a sound emergency response capability, in the western United States and at the Nevada Test Site (NTS). Current efforts are under way at the University of Nevada, Las Vegas (UNLV) and the NOAA Air Resources Laboratory in Las Vegas to develop a state-of-the-art atmospheric flow and species transport model that will accurately calculate wind fields and atmospheric particulate transport over complex terrain. In addition, research efforts are needed to improve predictive capabilities for catastrophic events, e.g., volcanic eruptions, thunderstorms, heavy rains and floods, and dust storms. The model has a wide range of environmental, safety, and health applications as required by the US Department of Energy for NTS programs, including those activities associated with emergency response, the Hazard Material Spill Center, and site restoration and remediation.
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.
Evaluation of Transport in the Lower Tropical Stratosphere in a Global Chemistry and Transport Model
NASA Technical Reports Server (NTRS)
Douglass, Anne R.; Schoeberl, Mark R.; Rood, Richard B.; Pawson, Steven; Bhartia, P. K. (Technical Monitor)
2002-01-01
Off-line models of the evolution of stratospheric constituents use meteorological information from a general circulation model (GCM) or from a data assimilation system (DAS). Here we focus on transport in the tropics and between the tropics and middle latitudes. Constituent fields from two simulations are compared with each other and with observations. One simulation uses winds from a GCM and the second uses winds from a DAS that has the same GCM at its core. Comparisons of results from the two simulations with observations from satellite, aircraft, and sondes are used to judge the realism of the tropical transport. Faithful comparisons between simulated fields and observations for O3, CH4, and the age-of-air are found for the simulation using the GCM fields. The same comparisons for the simulation using DAS fields show rapid upward tropical transport and excessive mixing between the tropics and middle latitudes. The unrealistic transport found in the DAS fields may be due to the failure of the GCM used in the assimilation system to represent the quasi-biennial oscillation. The assimilation system accounts for differences between the observations and the GCM by requiring implicit forcing to produce consistency between the GCM and observations. These comparisons suggest that the physical consistency of the GCM fields is more important to transport characteristics in the lower tropical stratosphere than the elimination bias with respect to meteorological observations that is accomplished by the DAS. The comparisons presented here show that GCM fields are more appropriate for long-term calculations to assess the impact of changes in stratospheric composition because the balance between photochemical and transport terms is likely to be represented correctly.
A new turbulence-based model for sand transport
NASA Astrophysics Data System (ADS)
Mayaud, Jerome; Wiggs, Giles; Bailey, Richard
2016-04-01
Knowledge of the changing rate of sediment flux in space and time is essential for quantifying surface erosion and deposition in desert landscapes. While many aeolian studies have relied on time-averaged parameters such as wind velocity (U) and wind shear velocity (u*) to determine sediment flux, there is increasing evidence that high-frequency turbulence is an important driving force behind the entrainment and transport of sand. However, turbulence has yet to be incorporated into a functional sand transport model that can be used for predictive purposes. In this study we present a new transport model (the 'turbulence model') that accounts for high-frequency variations in the horizontal (u) and vertical (w) components of wind flow. The turbulence model is fitted to wind velocity and sediment transport data from a field experiment undertaken in Namibia's Skeleton Coast National Park, and its performance at three temporal resolutions (10 Hz, 1 Hz, 1 min) is compared to two existing models that rely on time-averaged wind velocity data (Radok, 1977; Dong et al., 2003). The validity of the three models is analysed under a variety of saltation conditions, using a 2-hour (1 Hz measurement resolution) dataset from the Skeleton Coast and a 5-hour (1 min measurement resolution) dataset from the southwestern Kalahari Desert. The turbulence model is shown to outperform the Radok and Dong models when predicting total saltation count over the three experimental periods. For all temporal resolutions presented in this study (10 Hz-10 min), the turbulence model predicted total saltation count to within at least 0.34%, whereas the Radok and Dong models over- or underestimated total count by up to 5.50% and 20.53% respectively. The strong performance of the turbulence model can be attributed to a lag in mass flux response built into its formulation, which can be adapted depending on the temporal resolution of investigation. This accounts for the inherent lag within the physical
A quasilinear model for solute transport under unsaturated flow
Houseworth, J.E.; Leem, J.
2009-05-15
We developed an analytical solution for solute transport under steady-state, two-dimensional, unsaturated flow and transport conditions for the investigation of high-level radioactive waste disposal. The two-dimensional, unsaturated flow problem is treated using the quasilinear flow method for a system with homogeneous material properties. Dispersion is modeled as isotropic and is proportional to the effective hydraulic conductivity. This leads to a quasilinear form for the transport problem in terms of a scalar potential that is analogous to the Kirchhoff potential for quasilinear flow. The solutions for both flow and transport scalar potentials take the form of Fourier series. The particular solution given here is for two sources of flow, with one source containing a dissolved solute. The solution method may easily be extended, however, for any combination of flow and solute sources under steady-state conditions. The analytical results for multidimensional solute transport problems, which previously could only be solved numerically, also offer an additional way to benchmark numerical solutions. An analytical solution for two-dimensional, steady-state solute transport under unsaturated flow conditions is presented. A specific case with two sources is solved but may be generalized to any combination of sources. The analytical results complement numerical solutions, which were previously required to solve this class of problems.
The practical side of solute transport modelling for optimized remediation
NASA Astrophysics Data System (ADS)
Paster, Amir
2015-04-01
"Pump and Treat" (P&T) is a debated, yet common, practice for removing a (large) contaminant plume and treating it ex-situ. An optimal design of P&T usually involves a model for the fate and transport of contaminants in the aquifer. Different pumping setups are considered, and removal rates are calculated. The flow model is typically based on the available set of geological data, which is usually rather limited, and on data measured in wells, including well tests and historical measurements of head. The transport model, in turn, is typically based on an extremely limited number of concentration measurements and on various rough assumptions regarding the sources and sinks of the contaminant. Thus, the resulting model is suffering of large inaccuracies, and decision making based on such model is rather limited. In addition, such models usually use rather large numerical cells, and (accordingly) rather large value of longitudinal dispersivity (alpha_L). The calibration of this parameter is typically based on concentration data obtained after the discovery of the contaminant. It is common that when the contamination is discovered, production wells are shut down and the flow in the area of the plume becomes a regional one. Thus, it is reasonable to hypothesize that the prediction of transport close to the P&T wells may result in exaggerated mixing of the plume at this zone of radially converging flow. An example to such model, focused on a Perchlorate spill in the coastal aquifer of Israel, is discussed.
Kinetic models for nucleocytoplasmic transport of messenger RNA.
Schröder, H C; Müller, W E; Agutter, P S
1995-05-21
Much is known about the mechanism by which mRNAs cross the nuclear envelope (the translocation stage of nucleocytoplasmic transport), but far less is known about the preceding (intranuclear migration/release) and succeeding (cytoplasmic binding) stages. Therefore, existing information suffices for articulating detailed kinetic models of translocation, but not models for the overall mRNA transport process. In this paper, we show that simple kinetic models of translocation can (i) accommodate data about nucleocytoplasmic distributions of endogenous transcripts; (ii) predict the overall effects on these distributions of effectors such as insulin and epidermal growth factor; (iii) throw some light on the mechanism(s) of action of the HIV-1 protein Rev and produce experimentally testable predictions about this mechanism; and (iv) account for the action of influenza virus NS1 protein. However, the simplest forms of translocation models apparently fail to account for some properties of viral regulators such as HIV Rev and adenovirus E1B-E4 complex. To elucidate these topics, less narrowly focused models of mRNA transport are required, describing intranuclear binding/release as well as translocation. On the basis of our examination of translocation models, we suggest some criteria that the requisite broadly based models must satisfy.
REGIONAL MODELING OF THE ATMOSPHERIC TRANSPORT AND DEPOSITION OF ATRAZINE
A version of the Community Multiscale Air Quality (CMAQ) model has been developed by the U.S. EPA that is capable of addressing the atmospheric fate, transport and deposition of some common trace toxics. An initial, 36-km rectangular grid-cell application for atrazine has been...
THREE-DIMENSIONAL NAPL FATE AND TRANSPORT MODEL
We have added several new and significant capabilities to UTCHEM to make it into a general-purpose NAPL simulator. The simulator is now capable of modeling transient and steady-state three-dimensional flow and mass transport in the groundwater (saturated) and vadose (unsaturated...
VIRTUS: A MODEL OF VIRUS TRANSPORT IN UNSATURATED SOILS
As a result of the recently proposed mandatory groundwater disinfection requirements to inactivate viruses in potable water supplies, there has been increasing interest in virus fate and transport in the subsurface. Several models have been developed to predict the fate of viruse...
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)
INTERNET COURSE ON MODELING SUBSURFACE TRANSPORT OF PETROLEUM HYDROCARBONS
Assessment of leaks from underground storage tanks relies on knowledge of contaminant fate and transport, hydrology and in some cases modeling. EPA is developing an interactive, on-line training course to provide states with a low-cost training opportunity for these areas. Two ...
HYDRODYNAMIC AND TRANSPORT MODELING STUDY IN A HIGHLY STRATIFIED ESTUARY
This paper presents the preliminary results of hydrodynamic and salinity predictions and the implications to an ongoing contaminated sediment transport and fate modeling effort in the Lower Duwamish Waterway (LDW), Seattle, Washington. The LDW is highly strati-fied when freshwate...
Oxygen Transport: A Simple Model for Study and Examination.
ERIC Educational Resources Information Center
Gaar, Kermit A., Jr.
1985-01-01
Describes an oxygen transport model computer program (written in Applesoft BASIC) which uses such variables as amount of time lapse from beginning of the simulation, arterial blood oxygen concentration, alveolar oxygen pressure, and venous blood oxygen concentration and pressure. Includes information on obtaining the program and its documentation.…
Seely, S.L.; Dean, D.; Atchison, M.K.
1998-12-31
This study continues an investigation of the use of a prognostic mesoscale meteorological model to construct a regional scale climatology of pollution transport patterns around a site suffering from sparse data. In Part 1 of this study, the authors examined the accuracy of the RAMS model in simulating the weather at an eastern Mediterranean site. For this part of the investigation, they examined the effect of varying types of weather data on the transport climatology results. Due to the large amounts of data generated by a lengthy weather simulation, they also attempted to reduce the amount of required simulation time by using samples of weather data. Five months (1990--1994) of NCAR/NCEP reanalysis gridded wind data are subjected to an S-mode eigenvector analysis to produce a set of 12 two-dimensional wind patterns over a 1000 km square region in the eastern Mediterranean. The five months are then clustered on the basis of similarity to these 12 patterns. A set of days is selected from each of the groups to form a sample. This set of days is considered representative of the wind patterns during the five months period. The authors will compare transport climatology results obtained using the full set of RAMS forecast data from Part 1 to those obtained using representative and random samples of the data. They also examine the effect of using sparse data on the transport climatology results.
Modeling of nanoscale transport using fractional exclusion statistics
NASA Astrophysics Data System (ADS)
Nemnes, George; Anghel, Dragos
2013-03-01
In recent years, with the continuous development of nanostructured materials, many-body quantum effects were observed in the charge, spin or phonon transport. Fractional exclusion statistics (FES) has already proved to be an important tool in the study of thermodynamical properties of interacting Bose and Fermi systems, which are regarded as ideal FES gases. Recently, the transition rates for FES gases were established, which opens the possibility of analyzing interacting boson and fermion systems in non-equilibrium. We make here a step further and introduce a transport model based on FES, using Monte Carlo simulations. The transport model based on FES is applied on quasi-1D systems, such as core-shell structures. The statistical FES parameters are extracted from the interacting electron gas, taking into account the Coulomb interaction. We also investigate transport in systems with quenched disorder. Within our approach we are able to point out some particularities of charge transport of interacting fermions in nanoscale systems with multiple interfaces. PN-II-ID-PCE-2011-3-0960
Analytical model for flux saturation in sediment transport.
Pähtz, Thomas; Parteli, Eric J R; Kok, Jasper F; Herrmann, Hans J
2014-05-01
The transport of sediment by a fluid along the surface is responsible for dune formation, dust entrainment, and a rich diversity of patterns on the bottom of oceans, rivers, and planetary surfaces. Most previous models of sediment transport have focused on the equilibrium (or saturated) particle flux. However, the morphodynamics of sediment landscapes emerging due to surface transport of sediment is controlled by situations out of equilibrium. In particular, it is controlled by the saturation length characterizing the distance it takes for the particle flux to reach a new equilibrium after a change in flow conditions. The saturation of mass density of particles entrained into transport and the relaxation of particle and fluid velocities constitute the main relevant relaxation mechanisms leading to saturation of the sediment flux. Here we present a theoretical model for sediment transport which, for the first time, accounts for both these relaxation mechanisms and for the different types of sediment entrainment prevailing under different environmental conditions. Our analytical treatment allows us to derive a closed expression for the saturation length of sediment flux, which is general and thus can be applied under different physical conditions.
Reconciling transport models across scales: The role of volume exclusion
NASA Astrophysics Data System (ADS)
Taylor, P. R.; Yates, C. A.; Simpson, M. J.; Baker, R. E.
2015-10-01
Diffusive transport is a universal phenomenon, throughout both biological and physical sciences, and models of diffusion are routinely used to interrogate diffusion-driven processes. However, most models neglect to take into account the role of volume exclusion, which can significantly alter diffusive transport, particularly within biological systems where the diffusing particles might occupy a significant fraction of the available space. In this work we use a random walk approach to provide a means to reconcile models that incorporate crowding effects on different spatial scales. Our work demonstrates that coarse-grained models incorporating simplified descriptions of excluded volume can be used in many circumstances, but that care must be taken in pushing the coarse-graining process too far.
Reconciling transport models across scales: The role of volume exclusion.
Taylor, P R; Yates, C A; Simpson, M J; Baker, R E
2015-10-01
Diffusive transport is a universal phenomenon, throughout both biological and physical sciences, and models of diffusion are routinely used to interrogate diffusion-driven processes. However, most models neglect to take into account the role of volume exclusion, which can significantly alter diffusive transport, particularly within biological systems where the diffusing particles might occupy a significant fraction of the available space. In this work we use a random walk approach to provide a means to reconcile models that incorporate crowding effects on different spatial scales. Our work demonstrates that coarse-grained models incorporating simplified descriptions of excluded volume can be used in many circumstances, but that care must be taken in pushing the coarse-graining process too far. PMID:26565150
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.
NASA Technical Reports Server (NTRS)
Hueschen, Richard M.
2011-01-01
A six degree-of-freedom, flat-earth dynamics, non-linear, and non-proprietary aircraft simulation was developed that is representative of a generic mid-sized twin-jet transport aircraft. The simulation was developed from a non-proprietary, publicly available, subscale twin-jet transport aircraft simulation using scaling relationships and a modified aerodynamic database. The simulation has an extended aerodynamics database with aero data outside the normal transport-operating envelope (large angle-of-attack and sideslip values). The simulation has representative transport aircraft surface actuator models with variable rate-limits and generally fixed position limits. The simulation contains a generic 40,000 lb sea level thrust engine model. The engine model is a first order dynamic model with a variable time constant that changes according to simulation conditions. The simulation provides a means for interfacing a flight control system to use the simulation sensor variables and to command the surface actuators and throttle position of the engine model.
Model for surface packing and aeolian transport on sand ripples
NASA Astrophysics Data System (ADS)
Louge, M. Y.; Valance, A.; el-Moctar, A. Ould; Ahmedou, D. Ould; Dupont, P.
2009-06-01
Measurements indicate that the solid volume fraction on a sand ripple varies from random jammed packing at troughs to the minimum stable packing at crests. By relating variations of the solid volume fraction to those of the surface turbulent shear stress, a collisional model of reptation suggests a qualitative origin for these observations. Although the model overestimates the critical shear velocity at which reptation arises, it predicts the rate of aeolian transport on Earth and Mars.
Combined physical and chemical nonequilibrium transport model for solution conduits
NASA Astrophysics Data System (ADS)
Field, Malcolm S.; Leij, Feike J.
2014-02-01
Solute transport in karst aquifers is primarily constrained to relatively complex and inaccessible solution conduits where transport is often rapid, turbulent, and at times constrictive. Breakthrough curves generated from tracer tests in solution conduits are typically positively-skewed with long tails evident. Physical nonequilibrium models to fit breakthrough curves for tracer tests in solution conduits are now routinely employed. Chemical nonequilibrium processes are likely important interactions, however. In addition to partitioning between different flow domains, there may also be equilibrium and nonequilibrium partitioning between the aqueous and solid phases. A combined physical and chemical nonequilibrium (PCNE) model was developed for an instantaneous release similar to that developed by Leij and Bradford (2009) for a pulse release. The PCNE model allows for partitioning open space in solution conduits into mobile and immobile flow regions with first-order mass transfer between the two regions to represent physical nonequilibrium in the conduit. Partitioning between the aqueous and solid phases proceeds either as an equilibrium process or as a first-order process and represents chemical nonequilibrium for both the mobile and immobile regions. Application of the model to three example breakthrough curves demonstrates the applicability of the combined physical and chemical nonequilibrium model to tracer tests conducted in karst aquifers, with exceptionally good model fits to the data. The three models, each from a different state in the United States, exhibit very different velocities, dispersions, and other transport properties with most of the transport occurring via the fraction of mobile water. Fitting the model suggests the potentially important interaction of physical and chemical nonequilibrium processes.
Bieda, Bogusław
2013-01-01
The paper is concerned with application and benefits of MC simulation proposed for estimating the life of a modern municipal solid waste (MSW) landfill. The software Crystal Ball® (CB), simulation program that helps analyze the uncertainties associated with Microsoft® Excel models by MC simulation, was proposed to calculate the transit time contaminants in porous media. The transport of contaminants in soil is represented by the one-dimensional (1D) form of the advection-dispersion equation (ADE). The computer program CONTRANS written in MATLAB language is foundation to simulate and estimate the thickness of landfill compacted clay liner. In order to simplify the task of determining the uncertainty of parameters by the MC simulation, the parameters corresponding to the expression Z2 taken from this program were used for the study. The tested parameters are: hydraulic gradient (HG), hydraulic conductivity (HC), porosity (POROS), linear thickness (TH) and diffusion coefficient (EDC). The principal output report provided by CB and presented in the study consists of the frequency chart, percentiles summary and statistics summary. Additional CB options provide a sensitivity analysis with tornado diagrams. The data that was used include available published figures as well as data concerning the Mittal Steel Poland (MSP) S.A. in Kraków, Poland. This paper discusses the results and show that the presented approach is applicable for any MSW landfill compacted clay liner thickness design. PMID:23194922
Transport of Solar Wind Fluctuations: A Two-Component Model
NASA Technical Reports Server (NTRS)
Oughton, S.; Matthaeus, W. H.; Smith, C. W.; Breech, B.; Isenberg, P. A.
2011-01-01
We present a new model for the transport of solar wind fluctuations which treats them as two interacting incompressible components: quasi-two-dimensional turbulence and a wave-like piece. Quantities solved for include the energy, cross helicity, and characteristic transverse length scale of each component, plus the proton temperature. The development of the model is outlined and numerical solutions are compared with spacecraft observations. Compared to previous single-component models, this new model incorporates a more physically realistic treatment of fluctuations induced by pickup ions and yields improved agreement with observed values of the correlation length, while maintaining good observational accord with the energy, cross helicity, and temperature.
Advective transport in heterogeneous aquifers: Are proxy models predictive?
NASA Astrophysics Data System (ADS)
Fiori, A.; Zarlenga, A.; Gotovac, H.; Jankovic, I.; Volpi, E.; Cvetkovic, V.; Dagan, G.
2015-12-01
We examine the prediction capability of two approximate models (Multi-Rate Mass Transfer (MRMT) and Continuous Time Random Walk (CTRW)) of non-Fickian transport, by comparison with accurate 2-D and 3-D numerical simulations. Both nonlocal in time approaches circumvent the need to solve the flow and transport equations by using proxy models to advection, providing the breakthrough curves (BTC) at control planes at any x, depending on a vector of five unknown parameters. Although underlain by different mechanisms, the two models have an identical structure in the Laplace Transform domain and have the Markovian property of independent transitions. We show that also the numerical BTCs enjoy the Markovian property. Following the procedure recommended in the literature, along a practitioner perspective, we first calibrate the parameters values by a best fit with the numerical BTC at a control plane at x1, close to the injection plane, and subsequently use it for prediction at further control planes for a few values of σY2≤8. Due to a similar structure and Markovian property, the two methods perform equally well in matching the numerical BTC. The identified parameters are generally not unique, making their identification somewhat arbitrary. The inverse Gaussian model and the recently developed Multi-Indicator Model (MIM), which does not require any fitting as it relates the BTC to the permeability structure, are also discussed. The application of the proxy models for prediction requires carrying out transport field tests of large plumes for a long duration.
Modeling of Species Transport and Macrosegregation in Heavy Steel Ingots
NASA Astrophysics Data System (ADS)
Li, Wensheng; Shen, Houfa; Zhang, Xiong; Liu, Baicheng
2014-04-01
In the current study, two significant phenomena involved in heavy steel ingot casting, i.e., species transport and macrosegregation, were numerically simulated. First, a ladle-tundish-mold species transport model describing the entire multiple pouring process of heavy steel ingots was proposed. Carbon distribution and variation in both the tundish and the mold of a 292-ton steel ingot were predicted. Results indicate high carbon concentration in the bottom of the mold while low concentration carbon at the top of mold after the pouring process. Such concentration distribution helps in reducing both negative segregation in the bottom of the solidified ingot and positive segregation at the top. Second, a two-phase multiscale macrosegregation model was used to simulate the solidification process of industrial steel ingots. This model takes into account heat transfer, fluid flow, solute transport, and equiaxed grain motion on a system scale, as well as grain nucleation and growth on a microscopic scale. The model was first used to analyze a three-dimensional industry-scale steel ingot as a benchmark. Then, it was applied to study macrosegregation formation in a 53-ton steel ingot. Macrosegregation predicted by the numerical model was presented and compared with experimental measurements. Typical macrosegregation patterns in heavy steel ingots are found to be well reproduced with the two-phase model.
Modeling transport kinetics in clinoptilolite-phosphate rock systems
NASA Technical Reports Server (NTRS)
Allen, E. R.; Ming, D. W.; Hossner, L. R.; Henninger, D. L.
1995-01-01
Nutrient release in clinoptilolite-phosphate rock (Cp-PR) systems occurs through dissolution and cation-exchange reactions. Investigating the kinetics of these reactions expands our understanding of nutrient release processes. Research was conducted to model transport kinetics of nutrient release in Cp-PR systems. The objectives were to identify empirical models that best describe NH4, K, and P release and define diffusion-controlling processes. Materials included a Texas clinoptilolite (Cp) and North Carolina phosphate rock (PR). A continuous-flow thin-disk technique was used. Models evaluated included zero order, first order, second order, parabolic diffusion, simplified Elovich, Elovich, and power function. The power-function, Elovich, and parabolic-diffusion models adequately described NH4, K, and P release. The power-function model was preferred because of its simplicity. Models indicated nutrient release was diffusion controlled. Primary transport processes controlling nutrient release for the time span observed were probably the result of a combination of several interacting transport mechanisms.
Model documentation report: Transportation sector model of the National Energy Modeling System
Not Available
1994-03-01
This report documents the objectives, analytical approach and development of the National Energy Modeling System (NEMS) Transportation Model (TRAN). The report catalogues and describes the model assumptions, computational methodology, parameter estimation techniques, model source code, and forecast results generated by the model. This document serves three purposes. First, it is a reference document providing a detailed description of TRAN for model analysts, users, and the public. Second, this report meets the legal requirements of the Energy Information Administration (EIA) to provide adequate documentation in support of its statistical and forecast reports (Public Law 93-275, 57(b)(1)). Third, it permits continuity in model development by providing documentation from which energy analysts can undertake model enhancements, data updates, and parameter refinements.
O'Brien, Ricky; Fowkes, Nev; Bassom, Andrew P
2010-11-01
Gibberellins are growth hormones produced in the embryo of grain released during germination. They promote growth through the production of enzymes in the aleurone layer surrounding the endosperm. These enzymes then diffuse into the endosperm and produce the sugars required by the growing acrospire. Here we model the transport of gibberellins into and along the aleurone layer, the consequent production of enzymes, and their transport into the endosperm. Simple approximate solutions of the governing equations are obtained which suggest that the enzymes are released immediately behind a gibberellin front which travels with almost constant speed along the aleurone layer. The model also suggests that this propagation speed is determined primarily by conditions near the scutellum-aleurone junction, which may enable the embryo to actively control the germination process.
Markov-Tree model of intrinsic transport in Hamiltonian systems
NASA Technical Reports Server (NTRS)
Meiss, J. D.; Ott, E.
1985-01-01
A particle in a chaotic region of phase space can spend a long time near the boundary of a regular region since transport there is slow. This 'stickiness' of regular regions is thought to be responsible for previous observations in numerical experiments of a long-time algebraic decay of the particle survival probability, i.e., survival probability approximately t to the (-z) power for large t. This paper presents a global model for transport in such systems and demonstrates the essential role of the infinite hierarchy of small islands interspersed in the chaotic region. Results for z are discussed.
Edge turbulence and transport: Text and ATF modeling
Ritz, C.P.; Rhodes, T.L.; Lin, H.; Rowan, W.L.; Bengtson, R.; Wootton, A.J. . Fusion Research Center); Carreras, B.A.; Leboeuf, J.N.; Lee, D.K.; Harris, J.; Hidalgo, C.; Bell, J.D.; Holmes, J.A.; Isler, R.; Lynch, V.E.; Uckan, T. ); Diamond, P.H.; Ware, A.S. ); Thayer, D.R. (Science Applications Inter
1990-01-01
We present experimental results on edge turbulence and transport from the tokamak TEXT and the torsatron ATF. The measured electrostatic fluctuations can explain the edge transport of particles and energy. Certain drive (radiation) and stabilizing (velocity shear) terms are suggested by the results. The experimental fluctuation levels and spectral widths can be reproduced by considering the nonlinear evolution of the reduced MHD equations, incorporating a thermal drive from line radiation. In the tokamak limit (with toroidal electric field) the model corresponds to the resistivity gradient mode, while in the currentless torsatron or stellarator limit it corresponds to a thermally driven drift wave.
Spin transport in a one-dimensional anisotropic Heisenberg model.
Znidarič, Marko
2011-06-01
We analytically and numerically study spin transport in a one-dimensional Heisenberg model in linear-response regime at infinite temperature. It is shown that as the anisotropy parameter Δ is varied spin transport changes from ballistic for Δ<1 to anomalous at the isotropic point Δ=1, to diffusive for finite Δ>1, ending up as a perfect isolator in the Ising limit of infinite Δ. Using perturbation theory for large Δ a quantitative prediction is made for the dependence of diffusion constant on Δ. PMID:21702588
Onishi, Y.; Yabusaki, S.B.; Kincaid, C.T.; Skaggs, R.L.; Walters, W.H.
1982-12-01
SERATRA, a transient, two-dimensional (laterally-averaged) computer model of sediment-contaminant transport in rivers, satisfactorily resolved the distribution of sediment and radionuclide concentrations in the Cattaraugus Creek stream system in New York. By modeling the physical processes of advection, diffusion, erosion, deposition, and bed armoring, SERATRA routed three sediment size fractions, including cohesive soils, to simulate three dynamic flow events. In conjunction with the sediment transport, SERATRA computed radionuclide levels in dissolved, suspended sediment, and bed sediment forms for four radionuclides (/sup 137/Cs, /sup 90/Sr, /sup 239/ /sup 240/Pu, and /sup 3/H). By accounting for time-dependent sediment-radionuclide interaction in the water column and bed, SERATA is a physically explicit model of radionuclide fate and migration. Sediment and radionuclide concentrations calculated by SERATA in the Cattaraugus Creek stream system are in reasonable agreement with measured values. SERATRA is in the field performance phase of an extensive testing program designed to establish the utility of the model as a site assessment tool. The model handles not only radionuclides but other contaminants such as pesticides, heavy metals and other toxic chemicals. Now that the model has been applied to four field sites, including the latest study of the Cattaraugus Creek stream system, it is recommended that a final model be validated through comparison of predicted results with field data from a carefully controlled tracer test at a field site. It is also recommended that a detailed laboratory flume be tested to study cohesive sediment transport, deposition, and erosion characteristics. The lack of current understanding of these characteristics is one of the weakest areas hindering the accurate assessment of the migration of radionuclides sorbed by fine sediments of silt and clay.
Pistocchi, A; Sarigiannis, D A; Vizcaino, P
2010-08-15
A review by Hollander et al. (in preparation), discusses the relative potentials, advantages and shortcomings of spatial and non spatial models of chemical fate, highlighting that spatially explicit models may be needed for specific purposes. The present paper reviews the state of the art in spatially explicit chemical fate and transport modeling in Europe. We summarize the three main approaches currently adopted in spatially explicit modeling, namely (1) multiple box models, (2) numerical solutions of simultaneous advection-dispersion equations (ADE) in air, soil and water, and (3) the development of meta-models. As all three approaches experience limitations, we describe in further detail geographic information system (GIS)-based modeling as an alternative approach allowing a simple, yet spatially explicit description of chemical fate. We review the input data needed, and the options available for their retrieval at the European scale. We also discuss the importance of, and limitations in model evaluation. We observe that the high uncertainty in chemical emissions and physico-chemical behavior in the environment make realistic simulations difficult to obtain. Therefore we envisage a shift in model use from process simulation to hypothesis testing, in which explaining the discrepancies between observed and computed chemical concentrations in the environment takes importance over prediction per se. This shift may take advantage of using simple models in GIS with residual uses of complex models for detailed studies. It also calls for tighter joint interpretation of models and spatially distributed monitoring datasets, and more refined spatial representation of environmental drivers such as landscape and climate variables, and better emission estimates. In summary, we conclude that the problem is not "how to compute" (i.e. emphasis on numerical methods, spatial/temporal discretization, quantitative uncertainty and sensitivity analysis...) but "what to compute" (i
NASA Astrophysics Data System (ADS)
Landkamer, Lee L.; Harvey, Ronald W.; Scheibe, Timothy D.; Ryan, Joseph N.
2013-05-01
A colloid transport model is introduced that is conceptually simple yet captures the essential features of colloid transport and retention in saturated porous media when colloid retention is dominated by the secondary minimum because an electrostatic barrier inhibits substantial deposition in the primary minimum. This model is based on conventional colloid filtration theory (CFT) but eliminates the empirical concept of attachment efficiency. The colloid deposition rate is computed directly from CFT by assuming all predicted interceptions of colloids by collectors result in at least temporary deposition in the secondary minimum. Also, a new paradigm for colloid re-entrainment based on colloid population heterogeneity is introduced. To accomplish this, the initial colloid population is divided into two fractions. One fraction, by virtue of physiochemical characteristics (e.g., size and charge), will always be re-entrained after capture in a secondary minimum. The remaining fraction of colloids, again as a result of physiochemical characteristics, will be retained "irreversibly" when captured by a secondary minimum. Assuming the dispersion coefficient can be estimated from tracer behavior, this model has only two fitting parameters: (1) the fraction of the initial colloid population that will be retained "irreversibly" upon interception by a secondary minimum, and (2) the rate at which reversibly retained colloids leave the secondary minimum. These two parameters were correlated to the depth of the Derjaguin-Landau-Verwey-Overbeek (DLVO) secondary energy minimum and pore-water velocity, two physical forces that influence colloid transport. Given this correlation, the model serves as a heuristic tool for exploring the influence of physical parameters such as surface potential and fluid velocity on colloid transport.
First Transport Code Simulations using the TGLF Model
NASA Astrophysics Data System (ADS)
Kinsey, J. E.
2007-11-01
The first transport code simulations using the newly developed TGLF theory-based transport model [1,2] are presented. TGLF has comprehensive physics to approximate the turbulent transport due to drift-ballooning modes in tokamaks. The TGLF model is a next generation gyro-Landau-fluid model that includes several recent advances that remove the limitations of its predecessor, GLF23. The model solves for the linear eigenmodes of trapped ion and electron modes (TIM, TEM), ion and electron temperature gradient (ITG, ETG) modes and finite beta kinetic ballooning (KB) modes in either shifted circle or shaped geometry [1]. A database of over 400 nonlinear GYRO gyrokinetic simulations has been created [3]. A subset of 140 simulations including Miller shaped geometry has been used to find a model for the saturation levels. Using a simple quasilinear (QL) saturation rule, we find remarkable agreement with the energy and particle fluxes from a wide variety of GYRO simulations for both shaped or circular geometry and also for low aspect ratio. Using this new QL saturation rule along with a new ExB shear quench rule for shaped geometry, we predict the density, temperature, and toroidal rotation profiles in a transport code and compare the results against experimental data in the ITPA Profile Database. We examine the impact of the improved electron physics in the model and the role of elongation and triangularity on the predicted profiles and compare to the results previously obtained using the GLF23 model. [1] G.M. Staebler, J.E. Kinsey, and R.E. Waltz, Phys. Plasmas 12, 102508 (2005). [2] G.M. Staebler, J.E. Kinsey, and R.E. Waltz, to appear in Phys. Plasmas, May(2007). [3] The GYRO database is documented at fusion.gat.com/theory/gyro.
Modelling animal waste pathogen transport from agricultural land to streams
NASA Astrophysics Data System (ADS)
Pandey, Pramod K.; Soupir, Michelle L.; Ikenberry, Charles
2014-03-01
The transport of animal waste pathogens from crop land to streams can potentially elevate pathogen levels in stream water. Applying animal manure into crop land as fertilizers is a common practice in developing as well as in developed countries. Manure application into the crop land, however, can cause potential human health. To control pathogen levels in ambient water bodies such as streams, improving our understanding of pathogen transport at farm scale as well as at watershed scale is required. To understand the impacts of crop land receiving animal waste as fertilizers on stream's pathogen levels, here we investigate pathogen indicator transport at watershed scale. We exploited watershed scale hydrological model to estimate the transport of pathogens from the crop land to streams. Pathogen indicator levels (i.e., E. coli levels) in the stream water were predicted. With certain assumptions, model results are reasonable. This study can be used as guidelines for developing the models for calculating the impacts of crop land's animal manure on stream water.
Two-pool model of cooperative vesicular transport.
Bressloff, Paul C
2012-09-01
We present a model of bidirectional vesicular transport between two intracellular organelles, which takes into account intermediate stages of transport that occur between vesicular budding from one organelle and subsequent fusion with the other organelle. These are incorporated into the model by associating with each organelle a donor pool of newly budded vesicles and an acceptor pool of transported vesicles ready for fusion. By constructing a system of differential equations that keeps track of the distribution of vesicles and protein concentrations within the various pools and along cytoskeletal tracks, we show how a stable steady state can emerge that consists of organelles that maintain different protein concentrations in spite of the continuous exchange of materials. In particular, exploiting the fact that the surface area of individual vesicles is much smaller than the surface area of organelles, we use an adiabatic approximation to eliminate the vesicular variables. This results in a major simplification of the dynamics and provides a systematic procedure for deriving phenomenological models of cooperative transport.
Two-pool model of cooperative vesicular transport
NASA Astrophysics Data System (ADS)
Bressloff, Paul C.
2012-09-01
We present a model of bidirectional vesicular transport between two intracellular organelles, which takes into account intermediate stages of transport that occur between vesicular budding from one organelle and subsequent fusion with the other organelle. These are incorporated into the model by associating with each organelle a donor pool of newly budded vesicles and an acceptor pool of transported vesicles ready for fusion. By constructing a system of differential equations that keeps track of the distribution of vesicles and protein concentrations within the various pools and along cytoskeletal tracks, we show how a stable steady state can emerge that consists of organelles that maintain different protein concentrations in spite of the continuous exchange of materials. In particular, exploiting the fact that the surface area of individual vesicles is much smaller than the surface area of organelles, we use an adiabatic approximation to eliminate the vesicular variables. This results in a major simplification of the dynamics and provides a systematic procedure for deriving phenomenological models of cooperative transport.
Transport upscaling in heterogeneous aquifers: What physical parameters control memory functions?
NASA Astrophysics Data System (ADS)
Willmann, M.; Carrera, J.; SáNchez-Vila, X.
2008-12-01
Power law tailing is often observed in the breakthrough curves (BTCs) of tracer tests. Tailing is attributed to heterogeneity of aquifer properties and cannot be properly modeled by means of the homogeneous advection-dispersion equation. Mass transfer models (e.g., continuous time random walk method, multirate mass transfer, or fractional-order advection-dispersion equations) using memory have been widely applied for reproducing observed tails. The relationship between memory parameters obtained from BTC fitting and the parameters characterizing the heterogeneity of hydraulic properties is still unclear. Here we investigate the conditions under which heterogeneity produces the type of tailing observed in the field and how memory functions are influenced by measurable heterogeneity parameters (e.g., variance, variogram, or integral scale of the underlying transmissivity field). We find that the slope of a BTC in a log-log plot is mainly influenced by the connectivity of the underlying permeability field but is insensitive to its variance. The slope BTC reaches asymptotically 2 as connectivity increases. We conclude that an appropriate choice of the memory function allows reproducing the spreading caused by hydraulic heterogeneity but not necessarily the rate of mixing.
Revisiting the Cape Cod Bacteria Injection Experiment Using a Stochastic Modeling Approach
Maxwell, R M; Welty, C; Harvey, R W
2006-11-22
Bromide and resting-cell bacteria tracer tests carried out in a sand and gravel aquifer at the USGS Cape Cod site in 1987 were reinterpreted using a three-dimensional stochastic approach and Lagrangian particle tracking numerical methods. Bacteria transport was strongly coupled to colloid filtration through functional dependence of local-scale colloid transport parameters on hydraulic conductivity and seepage velocity in a stochastic advection-dispersion/attachment-detachment model. Information on geostatistical characterization of the hydraulic conductivity (K) field from a nearby plot was utilized as input that was unavailable when the original analysis was carried out. A finite difference model for groundwater flow and a particle-tracking model of conservative solute transport was calibrated to the bromide-tracer breakthrough data using the aforementioned geostatistical parameters. An optimization routine was utilized to adjust the mean and variance of the lnK field over 100 realizations such that a best fit of a simulated, average bromide breakthrough curve is achieved. Once the optimal bromide fit was accomplished (based on adjusting the lnK statistical parameters in unconditional simulations), a stochastic particle-tracking model for the bacteria was run without adjustments to the local-scale colloid transport parameters. Good predictions of the mean bacteria breakthrough data were achieved using several approaches for modeling components of the system. Simulations incorporating the recent Tufenkji and Elimelech [1] equation for estimating single collector efficiency were compared to those using the Rajagopalan and Tien [2] model. Both appeared to work equally well at predicting mean bacteria breakthrough using a constant mean bacteria diameter for this set of field conditions, with the Rajagopalan and Tien model yielding approximately a 30% lower peak concentration and less tailing than the Tufenkji and Elimelech formulation. Simulations using a distribution
Interactive 4D Visualization of Sediment Transport Models
NASA Astrophysics Data System (ADS)
Butkiewicz, T.; Englert, C. M.
2013-12-01
Coastal sediment transport models simulate the effects that waves, currents, and tides have on near-shore bathymetry and features such as beaches and barrier islands. Understanding these dynamic processes is integral to the study of coastline stability, beach erosion, and environmental contamination. Furthermore, analyzing the results of these simulations is a critical task in the design, placement, and engineering of coastal structures such as seawalls, jetties, support pilings for wind turbines, etc. Despite the importance of these models, there is a lack of available visualization software that allows users to explore and perform analysis on these datasets in an intuitive and effective manner. Existing visualization interfaces for these datasets often present only one variable at a time, using two dimensional plan or cross-sectional views. These visual restrictions limit the ability to observe the contents in the proper overall context, both in spatial and multi-dimensional terms. To improve upon these limitations, we use 3D rendering and particle system based illustration techniques to show water column/flow data across all depths simultaneously. We can also encode multiple variables across different perceptual channels (color, texture, motion, etc.) to enrich surfaces with multi-dimensional information. Interactive tools are provided, which can be used to explore the dataset and find regions-of-interest for further investigation. Our visualization package provides an intuitive 4D (3D, time-varying) visualization of sediment transport model output. In addition, we are also integrating real world observations with the simulated data to support analysis of the impact from major sediment transport events. In particular, we have been focusing on the effects of Superstorm Sandy on the Redbird Artificial Reef Site, offshore of Delaware Bay. Based on our pre- and post-storm high-resolution sonar surveys, there has significant scour and bedform migration around the
Simulating and Modeling Transport Through Atomically Thin Membranes
NASA Astrophysics Data System (ADS)
Ostrowski, Joseph; Eaves, Joel
2014-03-01
The world is running out of clean portable water. The efficacy of water desalination technologies using porous materials is a balance between membrane selectivity and solute throughput. These properties are just starting to be understood on the nanoscale, but in the limit of atomically thin membranes it is unclear whether one can apply typical continuous time random walk models. Depending on the size of the pore and thickness of the membrane, mass transport can range from single stochastic passage events to continuous flow describable by the usual hydrodynamic equations. We present a study of mass transport through membranes of various pore geometries using reverse nonequilibrium simulations, and analyze transport rates using stochastic master equations.
Modeling of natural organic matter transport processes in groundwater.
Yeh, T C; Mas-Pla, J; McCarthy, J F; Williams, T M
1995-01-01
A forced-gradient tracer test was conducted at the Georgetown site to study the transport of natural organic matter (NOM) in groundwater. In particular, the goal of this experiment was to investigate the interactions between NOM and the aquifer matrix. A detailed three-dimensional characterization of the hydrologic conductivity heterogeneity of the site was obtained using slug tests. The transport of a conservative tracer (chloride) was successfully reproduced using these conductivity data. Despite the good simulation of the flow field, NOM breakthrough curves could not be reproduced using a two-site sorption model with spatially constant parameters. Preliminary results suggest that different mechanisms for the adsorption/desorption processes, as well as their spatial variability, may significantly affect the transport and fate of NOM. PMID:7621798
Users manual for a one-dimensional Lagrangian transport model
Schoellhamer, D.H.; Jobson, H.E.
1986-01-01
A Users Manual for the Lagrangian Transport Model (LTM) is presented. The LTM uses Lagrangian calculations that are based on a reference frame moving with the river flow. The Lagrangian reference frame eliminates the need to numerically solve the convective term of the convection-diffusion equation and provides significant numerical advantages over the more commonly used Eulerian reference frame. When properly applied, the LTM can simulate riverine transport and decay processes within the accuracy required by most water quality studies. The LTM is applicable to steady or unsteady one-dimensional unidirectional flows in fixed channels with tributary and lateral inflows. Application of the LTM is relatively simple and optional capabilities improve the model 's convenience. Appendices give file formats and three example LTM applications that include the incorporation of the QUAL II water quality model 's reaction kinetics into the LTM. (Author 's abstract)
Mathematical Model of Oxygen Transport in Tuberculosis Granulomas.
Datta, Meenal; Via, Laura E; Chen, Wei; Baish, James W; Xu, Lei; Barry, Clifton E; Jain, Rakesh K
2016-04-01
Pulmonary granulomas--the hallmark of Mycobacterium tuberculosis (MTB) infection--are dense cellular lesions that often feature regions of hypoxia and necrosis, partially due to limited transport of oxygen. Low oxygen in granulomas can impair the host immune response, while MTB are able to adapt and persist in hypoxic environments. Here, we used a physiologically based mathematical model of oxygen diffusion and consumption to calculate oxygen profiles within the granuloma, assuming Michaelis-Menten kinetics. An approximate analytical solution--using a priori and newly estimated parameters from experimental data in a rabbit model of tuberculosis--was able to predict the size of hypoxic and necrotic regions in agreement with experimental results from the animal model. Such quantitative understanding of transport limitations can inform future tuberculosis therapeutic strategies that may include adjunct host-directed therapies that facilitate oxygen and drug delivery for more effective treatment.
Comparison of a radial fractional transport model with tokamak experiments
Kullberg, A. Morales, G. J.; Maggs, J. E.
2014-03-15
A radial fractional transport model [Kullberg et al., Phys. Rev. E 87, 052115 (2013)], that correctly incorporates the geometric effects of the domain near the origin and removes the singular behavior at the outer boundary, is compared to results of off-axis heating experiments performed in the Rijnhuizen Tokamak Project (RTP), ASDEX Upgrade, JET, and DIII-D tokamak devices. This comparative study provides an initial assessment of the presence of fractional transport phenomena in magnetic confinement experiments. It is found that the nonlocal radial model is robust in describing the steady-state temperature profiles from RTP, but for the propagation of heat waves in ASDEX Upgrade, JET, and DIII-D the model is not clearly superior to predictions based on Fick's law. However, this comparative study does indicate that the order of the fractional derivative, α, is likely a function of radial position in the devices surveyed.
Sediment transport modelling in a distributed physically based hydrological catchment model
NASA Astrophysics Data System (ADS)
Konz, M.; Chiari, M.; Rimkus, S.; Turowski, J. M.; Molnar, P.; Rickenmann, D.; Burlando, P.
2010-10-01
Sediment transport and erosion processes in channels are important components of water induced natural hazards in alpine environments. A distributed hydrological model, TOPKAPI, has been developed to support continuous simulations of river bed erosion and deposition processes. The hydrological model simulates all relevant components of the water cycle and non-linear reservoir methods are applied for water fluxes in the soil, on the surface and in the channel. The sediment transport simulations are performed on a sub-grid level, which allows for a better discretization of the channel geometry, whereas water fluxes are calculated on the grid level in order to be CPU efficient. Flow resistance due to macro roughness is considered in the simulation of sediment transport processes. Several transport equations as well as the effects of armour layers on the transport threshold discharge are considered. The advantage of this approach is the integrated simulation of the entire water balance combined with hillslope-channel coupled erosion and transport simulation. The comparison with the modelling tool SETRAC and with LiDAR based reconstructed sediment transport rates demonstrates the reliability of the modelling concept. The modelling method is very fast and of comparable accuracy to the more specialised sediment transport model SETRAC.
Multidimensional modeling of pyrolysis gas transport inside orthotropic charring ablators
NASA Astrophysics Data System (ADS)
Weng, Haoyue
During hypersonic atmospheric entry, spacecraft are exposed to enormous aerodynamic heat. To prevent the payload from overheating, charring ablative materials are favored to be applied as the heat shield at the exposing surface of the vehicle. Accurate modeling not only prevents mission failures, but also helps reduce cost. Existing models were mostly limited to one-dimensional and discrepancies were shown against measured experiments and flight-data. To help improve the models and analyze the charring ablation problems, a multidimensional material response module is developed, based on a finite volume method framework. The developed computer program is verified through a series of test-cases, and through code-to-code comparisons with a validated code. Several novel models are proposed, including a three-dimensional pyrolysis gas transport model and an orthotropic material model. The effects of these models are numerically studied and demonstrated to be significant.
Dynamic modeling of contaminant transport with surface runoff and sediment
Ashraf, M.S.
1992-01-01
Non-point source pollution in surface runoff due to agricultural activities presents one of the principal problems in the U.S. Solution to the problem of delivering pollutants is crucial to a non-point abatement program. Mathematical models can serve as tools to relate hydrologic conditions and soil properties to the processes of pollutant transport, and can be used to evaluate the effectiveness of best management practices in reducing non-point source pollutant load in surface waters. In this study, a dynamic model component is developed to simulate transport of non-point source pollutants, mostly agricultural chemicals, with surface runoff and sediment in agricultural watersheds. Algorithms are developed to route chemicals and infiltrating water through different soil increments assuming complete mixing until time of ponding or initiation of runoff. Once runoff starts, the runoff interacts with a mixing soil layer in a non-uniform fashion and exchange of chemicals takes place between runoff and the mixing soil layer. When runoff storage builds up, it is assumed that a relatively stagnant depth of runoff interacts with the mixing soil layer. This stagnant depth is obtained by applying boundary layer theory. Mass balance equations are used to route chemicals associated with runoff and sediment along the slope lengths for overland and channel flow. Model algorithms are coupled with the hydrologic and sediment transport model RUNOFF to simulate transport of contaminants with surface runoff and sediments in agricultural watersheds. The model performance is evaluated with data ranging from controlled laboratory experiments to watershed scale. The concept of non-uniform mixing is tested with a laboratory data set found in the literature. A total of fifteen runs are made, five for each of the chemicals, nitrate, phosphate, and cyanazine. The model results show good agreements with the observed yields of runoff, sediment, orthophosphate, and ammonium.
Charge transport model to predict intrinsic reliability for dielectric materials
Ogden, Sean P.; Borja, Juan; Plawsky, Joel L. Gill, William N.; Lu, T.-M.; Yeap, Kong Boon
2015-09-28
Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.
Charge transport model to predict intrinsic reliability for dielectric materials
NASA Astrophysics Data System (ADS)
Ogden, Sean P.; Borja, Juan; Plawsky, Joel L.; Lu, T.-M.; Yeap, Kong Boon; Gill, William N.
2015-09-01
Several lifetime models, mostly empirical in nature, are used to predict reliability for low-k dielectrics used in integrated circuits. There is a dispute over which model provides the most accurate prediction for device lifetime at operating conditions. As a result, there is a need to transition from the use of these largely empirical models to one built entirely on theory. Therefore, a charge transport model was developed to predict the device lifetime of low-k interconnect systems. The model is based on electron transport and donor-type defect formation. Breakdown occurs when a critical defect concentration accumulates, resulting in electron tunneling and the emptying of positively charged traps. The enhanced local electric field lowers the barrier for electron injection into the dielectric, causing a positive feedforward failure. The charge transport model is able to replicate experimental I-V and I-t curves, capturing the current decay at early stress times and the rapid current increase at failure. The model is based on field-driven and current-driven failure mechanisms and uses a minimal number of parameters. All the parameters have some theoretical basis or have been measured experimentally and are not directly used to fit the slope of the time-to-failure versus applied field curve. Despite this simplicity, the model is able to accurately predict device lifetime for three different sources of experimental data. The simulation's predictions at low fields and very long lifetimes show that the use of a single empirical model can lead to inaccuracies in device reliability.
Modeling of the Nitric Oxide Transport in the Human Lungs
Karamaoun, Cyril; Van Muylem, Alain; Haut, Benoît
2016-01-01
In the human lungs, nitric oxide (NO) acts as a bronchodilatator, by relaxing the bronchial smooth muscles and is closely linked to the inflammatory status of the lungs, owing to its antimicrobial activity. Furthermore, the molar fraction of NO in the exhaled air has been shown to be higher for asthmatic patients than for healthy patients. Multiple models have been developed in order to characterize the NO dynamics in the lungs, owing to their complex structure. Indeed, direct measurements in the lungs are difficult and, therefore, these models are valuable tools to interpret experimental data. In this work, a new model of the NO transport in the human lungs is proposed. It belongs to the family of the morphological models and is based on the morphometric model of Weibel (1963). When compared to models published previously, its main new features are the layered representation of the wall of the airways and the possibility to simulate the influence of bronchoconstriction (BC) and of the presence of mucus on the NO transport in lungs. The model is based on a geometrical description of the lungs, at rest and during a respiratory cycle, coupled with transport equations, written in the layers composing an airway wall and in the lumen of the airways. First, it is checked that the model is able to reproduce experimental information available in the literature. Second, the model is used to discuss some features of the NO transport in healthy and unhealthy lungs. The simulation results are analyzed, especially when BC has occurred in the lungs. For instance, it is shown that BC can have a significant influence on the NO transport in the tissues composing an airway wall. It is also shown that the relation between BC and the molar fraction of NO in the exhaled air is complex. Indeed, BC might lead to an increase or to a decrease of this molar fraction, depending on the extent of the BC and on the possible presence of mucus. This should be confirmed experimentally and might
Curtis, Gary P.; Lu, Dan; Ye, Ming
2015-01-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. This study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. These reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Limitations of applying MLBMA to the
Lu, Dan; Ye, Ming; Curtis, Gary P.
2015-08-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. Our study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict themore » reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. Moreover, these reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Finally
Lu, Dan; Ye, Ming; Curtis, Gary P.
2015-08-01
While Bayesian model averaging (BMA) has been widely used in groundwater modeling, it is infrequently applied to groundwater reactive transport modeling because of multiple sources of uncertainty in the coupled hydrogeochemical processes and because of the long execution time of each model run. To resolve these problems, this study analyzed different levels of uncertainty in a hierarchical way, and used the maximum likelihood version of BMA, i.e., MLBMA, to improve the computational efficiency. Our study demonstrates the applicability of MLBMA to groundwater reactive transport modeling in a synthetic case in which twenty-seven reactive transport models were designed to predict the reactive transport of hexavalent uranium (U(VI)) based on observations at a former uranium mill site near Naturita, CO. Moreover, these reactive transport models contain three uncertain model components, i.e., parameterization of hydraulic conductivity, configuration of model boundary, and surface complexation reactions that simulate U(VI) adsorption. These uncertain model components were aggregated into the alternative models by integrating a hierarchical structure into MLBMA. The modeling results of the individual models and MLBMA were analyzed to investigate their predictive performance. The predictive logscore results show that MLBMA generally outperforms the best model, suggesting that using MLBMA is a sound strategy to achieve more robust model predictions relative to a single model. MLBMA works best when the alternative models are structurally distinct and have diverse model predictions. When correlation in model structure exists, two strategies were used to improve predictive performance by retaining structurally distinct models or assigning smaller prior model probabilities to correlated models. Since the synthetic models were designed using data from the Naturita site, the results of this study are expected to provide guidance for real-world modeling. Finally, limitations of
Volcanic ash forecast transport and dispersion (VAFTAD) model
Heffter, J.L.; Stunder, B.J.B.
1993-12-01
The National Oceanic and Atmospheric Administration (NOAA) Air Resources Laboratory (ARL) has developed a Volcanic Ash Forecast Transport And Dispersion (VAFTAD) model for emergency response use focusing on hazards to aircraft flight operations. The model is run on a workstation at ARL. Meteorological input for the model is automatically downloaded from the NOAA National Meteorological Center (NMC) twice-daily forecast model runs to ARL. Additional input for VAFTAD ragarding the volcanic eruption is supplied by the user guided by monitor prompts. The model calculates transport and dispersion of volcanic ash from an initial ash cloud that has reached its maximum height within 3 h of eruption time. The model assumes that spherical ash particles of diameters ranging from 0.3 to 30 micrometers are distributed throughout the initial cloud with a particle number distribution based on Mount St. Helens and Redoubt Volcano eruptions. Particles are advected horizontally and vertically by the winds and fall according to Stoke`s law with a slip correction. A bivariate-normal distribution is used for horizontally diffusing the cloud and determining ash concentrations. Model output gives maps with symbols representing relative concentrations in three flight layers, and throughout the entire ash cloud, for sequential 6- and 12-h time intervals. A verification program for VAFTAD has been started. Results subjectively comparing model ash cloud forecasts with satellite imagery for three separate 1992 eruptions of Mount Spurr in Alaska have been most encouraging.
Modelling charge transport lengths in heterojunction solar cells
NASA Astrophysics Data System (ADS)
Musselman, K. P.; Ievskaya, Y.; MacManus-Driscoll, J. L.
2012-12-01
A drift-diffusion model is used to estimate the minority carrier transport length and depletion width in heterojunction solar cells from measured external quantum efficiency (EQE) data. The model is applied to Cu2O-ZnO heterojunctions synthesized by electrodeposition and thermal oxidation, and the electron drift and diffusion lengths are estimated: Ldrift ≈ 110 nm for electrodeposited Cu2O and Ldrift ≈ 2790 nm and Ldiff ≈ 310 nm for thermally oxidized Cu2O. Better fitting of EQE data is obtained than with traditional models that neglect recombination in the depletion region.