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...
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....
Technology Transfer Automated Retrieval System (TEKTRAN)
It has been reported that this model cannot take into account several important features of solute movement through soil. Recently, a new model has been suggested that results in a solute transport equation with fractional spatial derivatives, or FADE. We have assembled a database on published solu...
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)
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...
Technology Transfer Automated Retrieval System (TEKTRAN)
Understanding and modeling transport of solutes in porous media is a critical issue in the environmental protection. Contaminants from various industrial and agricultural sources can travel in soil and ground water and eventually affect human and animal health. The parabolic advective-dispersive equ...
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)
This manual describes the next generation of the modular three-dimensional transport model, MT3D, with significantly expanded capabilities, including the addition of (a) a third-order total-variation-diminishing (TVD) scheme for solving the advection term that is mass conservativ...
Xu, Bruce S; Lollar, Barbara Sherwood; Passeport, Elodie; Sleep, Brent E
2016-04-15
Aqueous phase diffusion-related isotope fractionation (DRIF) for carbon isotopes was investigated for common groundwater contaminants in systems in which transport could be considered to be one-dimensional. This paper focuses not only on theoretically observable DRIF effects in these systems but introduces the important concept of constraining "observable" DRIF based on constraints imposed by the scale of measurements in the field, and on standard limits of detection and analytical uncertainty. Specifically, constraints for the detection of DRIF were determined in terms of the diffusive fractionation factor, the initial concentration of contaminants (C0), the method detection limit (MDL) for isotopic analysis, the transport time, and the ratio of the longitudinal mechanical dispersion coefficient to effective molecular diffusion coefficient (Dmech/Deff). The results allow a determination of field conditions under which DRIF may be an important factor in the use of stable carbon isotope measurements for evaluation of contaminant transport and transformation for one-dimensional advective-dispersive transport. This study demonstrates that for diffusion-dominated transport of BTEX, MTBE, and chlorinated ethenes, DRIF effects are only detectable for the smaller molar mass compounds such as vinyl chloride for C0/MDL ratios of 50 or higher. Much larger C0/MDL ratios, corresponding to higher source concentrations or lower detection limits, are necessary for DRIF to be detectable for the higher molar mass compounds. The distance over which DRIF is observable for VC is small (less than 1m) for a relatively young diffusive plume (<100years), and DRIF will not easily be detected by using the conventional sampling approach with "typical" well spacing (at least several meters). With contaminant transport by advection, mechanical dispersion, and molecular diffusion this study suggests that in field sites where Dmech/Deff is larger than 10, DRIF effects will likely not be
NASA Astrophysics Data System (ADS)
Cartwright, Ian
Advection-dispersion fluid flow models implicitly assume that the infiltrating fluid flows through an already fluid-saturated medium. However, whether rocks contain a fluid depends on their reaction history, and whether any initial fluid escapes. The behaviour of different rocks may be illustrated using hypothetical marble compositions. Marbles with diverse chemistries (e.g. calcite + dolomite + quartz) are relatively reactive, and will generally produce a fluid during heating. By contrast, marbles with more restricted chemistries (e.g. calcite + quartz or calcite-only) may not. If the rock is not fluid bearing when fluid infiltration commences, mineralogical reactions may produce a reaction-enhanced permeability in calcite + dolomite + quartz or calcite + quartz, but not in calcite-only marbles. The permeability production controls the pattern of mineralogical, isotopic, and geochemical resetting during fluid flow. Tracers retarded behind the mineralogical fronts will probably be reset as predicted by the advection-dispersion models; however, tracers that are expected to be reset ahead of the mineralogical fronts cannot progress beyond the permeability generating reaction. In the case of very unreactive lithologies (e.g. pure calcite marbles, cherts, and quartzites), the first reaction to affect the rocks may be a metasomatic one ahead of which there is little pervasive resetting of any tracer. Centimetre-scale layering may lead to the formation of self-perpetuating fluid channels in rocks that are not fluid saturated due to the juxtaposition of reactants. Such layered rocks may show patterns of mineralogical resetting that are not predicted by advection-dispersion models. Patterns of mineralogical and isotopic resetting in marbles from a number of terrains, for example: Chillagoe, Marulan South, Reynolds Range (Australia); Adirondack Mountains, Old Woman Mountains, Notch Peak (USA); and Stephen Cross Quarry (Canada) vary as predicted by these models.
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.
NASA Astrophysics Data System (ADS)
Bouchelaghem, F.; Vulliet, L.
2001-10-01
The development of a predictive model of behaviour of porous media during injection of miscible grout, taking into account convection, dilution and filtration of grout solution with interstitial water, as well as consolidation aspects, is presented. Model assumptions are reviewed and discussed first. During the establishment of the model, we insist on surface terms and their physical relevance in expressing adsorption effects. Constitutive laws such as Fick's law for diffusive mass transport, hydrodynamic dispersion tensor dealing with miscibility, are modified by taking into account filtration effects. A new surface term appears in mass balance equations as a consequence of filtration. According to the filtration laws used, an initial filtration rate is estimated on the basis of a one-dimensional experimental campaign. The field equations are discretized by using Galerkin finite element and -scheme standard method. For transport equation, Streamline Upwind Petrov Galerkin method is employed to prevent numerical oscillations. Lastly, confrontation of numerical results with laboratory experiments constitutes a first step to validate the model on a realistic basis.
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
NASA Astrophysics Data System (ADS)
Bouchelaghem, F.; Vulliet, L.; Leroy, D.; Laloui, L.; Descoeudres, F.
2001-10-01
A model was developed, to describe miscible grout propagation in a saturated deformable porous medium, based on Bear's statistical model with spatial volume averaging. In a previous paper, the model was first successfully confronted to one-dimensional laboratory experiments.In the present paper, the numerical model is used to simulate practical grouting operation in a cylindrical injection model. The cylindrical injection model lends itself to study main flow and propagation character istics for a dispersed suspension-type grout, under axisymmetric conditions close to real scale conditions.Comparison between numerical solutions and experimental results is essential to confirm the validity and accuracy of the proposed model from a phenomenological standpoint. The numerical model performances show that the underlying mathematical model constitutes a realistic predictive model reproducing most prominent features during injection of a suspension-type grout into a deformable porous medium. The basic mechanism by which injected miscible grout permeates a soil mass is discussed in detail. Such a tool leads to quality control criteria for grouting on a theoretical basis, which complements existing criteria acquired through engineering practice.
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.
NASA Astrophysics Data System (ADS)
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
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
Solution of the advection-dispersion equation: Continuous load of finite duration
Runkel, R.L.
1996-01-01
Field studies of solute fate and transport in streams and rivers often involve an. experimental release of solutes at an upstream boundary for a finite period of time. A review of several standard references on surface-water-quality modeling indicates that the analytical solution to the constant-parameter advection-dispersion equation for this type of boundary condition has been generally overlooked. Here an exact analytical solution that considers a continuous load of unite duration is compared to an approximate analytical solution presented elsewhere. Results indicate that the exact analytical solution should be used for verification of numerical solutions and other solute-transport problems wherein a high level of accuracy is required. ?? ASCE.
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.
Purely Lagrangian Simulation of Advection, Dispersion, Precipitation, and Dissolution
NASA Astrophysics Data System (ADS)
Benson, D.; Zhang, Y.; Reeves, D. M.
2008-05-01
We extend the advantages of Lagrangian random walk particle tracking (RWPT) methods that have long been used to simulate advection and dispersion in highly heterogeneous media. By formulating dissolution as a random, independent decay process, the classical continuum rate law is recovered. Formulating the random precipitation process requires a consideration of the probability that two nearby particles will coincide in a given time period. This depends on local mixing (as by diffusion) and the total domain particle number density, which are fixed and therefore easy to calculate. The result is that the classical law of mass action for equilibrium reactions can be reproduced in an ensemble sense. The same number of parameters for A+B ⇌ C are needed in a probabilistic versus continuum reaction simulation-- —one each for forward and backward probabilities that correspond to rates. The random nature of the simulations allows for significant disequilibrium in any given region at any time that is independent of the numerical details such as time stepping or particle density. This is exemplified by nearby or intermingled groups of reactants and little or no product--—a result that is often noted in the field that is difficult to reconcile with continuum methods or coarse-grained Eulerian models. Our results support recent results of perturbed advection-dispersion-reaction continuum models (Luo et al., WRR 44, 2008), and suggest that many different kinds of reactions can be easily added to existing RWPT codes.
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
NASA Astrophysics Data System (ADS)
Dean, A. M.; Benson, D. A.; Major, E.
2010-12-01
By adding a fractional-in-time term to the traditional advection dispersion equation, a model is able to simulate a late-time heavy-tailed contaminant breakthrough curve. This heavy-tailed breakthrough curve is observed in data collected during a conservative tracer “push-pull” test at the Macrodispersion Experiment (MADE) site. A time fractional advection dispersion equation (fADE) is able to predict power law tailing of conservative solutes by accounting for solutes transferring between the mobile and relatively immobile phases. Solutes can become trapped in a low permeability zone where the transport is controlled by diffusion instead of advection. It has been observed that the late-time heavy-tailed breakthrough curve may follow a power law due to the movement into these low flow zones. By solving the time fADE in a particle tracking program (SLIM-FAST) the model accounts for mass transfer between various phases and produces the same power law tail as observed in field data. For the implementation of the time fADE, in SLIM-FAST, the particles move based on a random-walk motion but have the ability to transition into a relatively immobile phase after (exponentially) random mobile times. Following a period in the immobile phase, the particle re-enters the mobile phase to be moved by advection and Fickian dispersion. To test the fADE approach, a recent single-well push-pull tracer test at the MADE site is reproduced using a groundwater flow code (ParFlow) and a particle tracking code (SLIM-FAST) using various immobile residence-time distributions.
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.
NONUNIFORM AND UNSTEADY SOLUTE TRANSPORT IN FURROW IRRRIGATION: I. MODEL DEVELOPMENT
Technology Transfer Automated Retrieval System (TEKTRAN)
A model for solving a cross-section-averaged Advection-Dispersion Equation (ADE) was developed to simulate the transport of fertilizer in furrow irrigation. The advection and dispersion processes were solved separately at each time step by implementing a method of characteristics with cubic spline i...
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...
Probabilistic exposure risk assessment with advective-dispersive well vulnerability criteria
NASA Astrophysics Data System (ADS)
Enzenhoefer, Rainer; Nowak, Wolfgang; Helmig, Rainer
2012-02-01
Time-related advection-based well-head protection zones are commonly used to manage the contamination risk of drinking water wells. According to current water safety plans advanced risk management schemes are needed to better control and monitor all possible hazards within catchments. The goal of this work is to cast the four advective-dispersive intrinsic well vulnerability criteria by Frind et al. [1] into a framework of probabilistic risk assessment framework. These criteria are: (i) arrival time, (ii) level of peak concentration, (iii) time until first arrival of critical concentrations and (iv) exposure time. Our probabilistic framework yields catchment-wide maps of probabilities to not comply with these criteria. This provides indispensable information for catchment managers to perform probabilistic exposure risk assessment and thus improves the basis for risk-informed well-head management. We resolve heterogeneity with high-resolution Monte Carlo simulations and use a new reverse formulation of temporal moment transport equations to keep computational costs low. Our method is independent of dimensionality and boundary conditions, and can account for arbitrary sources of uncertainty. It can be coupled with any method for conditioning on available data. For simplicity, we demonstrate the concept on a 2D example that includes conditioning on synthetic data.
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
Ibiş, Birol; Bayram, Mustafa
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
A Lagrangian-Eulerian finite element method with adaptive gridding for advection-dispersion problems
Ijiri, Y.; Karasaki, K.
1994-02-01
In the present paper, a Lagrangian-Eulerian finite element method with adaptive gridding for solving advection-dispersion equations is described. The code creates new grid points in the vicinity of sharp fronts at every time step in order to reduce numerical dispersion. The code yields quite accurate solutions for a wide range of mesh Peclet numbers and for mesh Courant numbers well in excess of 1.
NASA Astrophysics Data System (ADS)
Furbish, David Jon; Childs, Elise M.; Haff, Peter K.; Schmeeckle, Mark W.
2009-09-01
We formulate soil grain transport by rain splash as a stochastic advection-dispersion process. By taking into account the intermittency of grain motions activated by raindrop impacts, the formulation indicates that gradients in raindrop intensity, and thus grain activity (the volume of grains in motion per unit area) can be as important as gradients in grain concentration and surface slope in effecting transport. This idea is confirmed by rain splash experiments and manifest in topographic roughening via mound growth beneath desert shrubs. The formulation provides a framework for describing transport and dispersal of any soil material moveable by rain splash, including soil grains, soil-borne pathogens and nutrients, seeds, or debitage. As such it shows how classic models of topographic "diffusion" reflect effects of slope-dependent grain drift, not diffusion, and it highlights the role of rain splash in the ecological behavior of desert shrubs as "resource islands." Specifically, the growth of mounds beneath shrub canopies, where differential rain splash initially causes more grains to be splashed inward beneath the protective canopy than outward, involves the "harvesting" of nearby soil material, including nutrients. Mounds thus represent temporary storage of soil derived from areas surrounding the shrubs. As the inward grain flux associated with differential rain splash is sustained over the shrub lifetime, mound material is effectively sequestered from erosional processes that might otherwise move this material downslope. With shrub death and loss of the protective canopy, differential rain splash vanishes and the mound material is dispersed to the surrounding area, again subject to downslope movement.
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.
Lancaster, Jill; Downes, Barbara J
2014-12-01
Many communities comprise species that select resources that are patchily distributed in an environment that is otherwise unsuitable or suboptimal. Effects of this patchiness can depend on the characteristics of patch arrays and animal movements, and produce non-intuitive outcomes in which population densities are unrelated to resource abundance. Resource mosaics are predicted to have only weak effects, however, where patches are ephemeral or organisms are transported advectively. The running waters of streams and benthic invertebrates epitomize such systems, but empirical tests of resource mosaics are scarce. We sampled 15 common macroinvertebrates inhabiting distinct detritus patches at four sites within a sand-bed stream, where detritus formed a major resource of food and living space. At each site, environmental variables were measured for 100 leaf packs; invertebrates were counted in 50 leaf packs. Sites differed in total abundance of detritus, leaf pack sizes and invertebrate densities. Multivariate analysis indicated that patch size was the dominant environmental variable, but invertebrate densities differed significantly between sites even after accounting for patch size. Leaf specialists showed positive and strong density-area relationships, except where the patch size range was small and patches were aggregated. In contrast, generalist species had weaker and variable responses to patch sizes. Population densities were not associated with total resource abundance, with the highest densities of leaf specialists in sites with the least detritus. Our results demonstrate that patchy resources can affect species even in communities where species are mobile, have advective dispersal, and patches are relatively ephemeral. PMID:25190216
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.
Simulation models for conservative and nonconservative solute transport in streams
Runkel, R.L.
1995-01-01
Solute transport in streams is governed by a suite of hydrologic and chemical processes. Interactions between hydrologic processes and chemical reactions may be quantified through a combination of field-scale experimentation and simulation modeling. Two mathematical models that simulate conservative and nonconservative solute transport in streams are presented. A model for conservative solutes that considers One Dimensional Transport with Inflow and Storage (OTIS) may be used in conjunction with tracer-dilution methods to quantify hydrologic transport processes (advection, dispersion, lateral inflow and transient storage). For nonconservative solutes, a model known as OTEQ may be used to quantify chemical processes within the context of hydrologic transport. OTEQ combines the transport mechanisms in OTIS with a chemical equilibrium sub-model that considers complexation, precipitation/dissolution and sorption. OTEQ has been used to quantify processes affecting trace metals in two streams in the Rocky Mountains of Colorado, USA.
Bad behavior of Godunov mixed methods for strongly anisotropic advection-dispersion equations
NASA Astrophysics Data System (ADS)
Mazzia, Annamaria; Manzini, Gianmarco; Putti, Mario
2011-09-01
We study the performance of Godunov mixed methods, which combine a mixed-hybrid finite element solver and a Godunov-like shock-capturing solver, for the numerical treatment of the advection-dispersion equation with strong anisotropic tensor coefficients. It turns out that a mesh locking phenomenon may cause ill-conditioning and reduce the accuracy of the numerical approximation especially on coarse meshes. This problem may be partially alleviated by substituting the mixed-hybrid finite element solver used in the discretization of the dispersive (diffusive) term with a linear Galerkin finite element solver, which does not display such a strong ill conditioning. To illustrate the different mechanisms that come into play, we investigate the spectral properties of such numerical discretizations when applied to a strongly anisotropic diffusive term on a small regular mesh. A thorough comparison of the stiffness matrix eigenvalues reveals that the accuracy loss of the Godunov mixed method is a structural feature of the mixed-hybrid method. In fact, the varied response of the two methods is due to the different way the smallest and largest eigenvalues of the dispersion (diffusion) tensor influence the diagonal and off-diagonal terms of the final stiffness matrix. One and two dimensional test cases support our findings.
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...
FRACTIONAL SOLUTE TRANSPORT EQUATION EVALUATED WITH THE MISCIBLE DISPLACEMENT EXPERIMENTAL DATA
Technology Transfer Automated Retrieval System (TEKTRAN)
A new solute transport model has been recently developed assuming that the movements of solute particles in hierarchically-structured porous media belongs to the family of Lévy motions rather than to the Brownian motion. The one-dimensional fractional advective-dispersive transport equation, or FADE...
Technology Transfer Automated Retrieval System (TEKTRAN)
Solute transport in soils and sediments is commonly simulated with the parabolic advective-dispersive equation, or ADE. In the last decades, it has been reported that this model cannot take in account several important features of solute movement through soil. Recently, a new model base on the assu...
Technology Transfer Automated Retrieval System (TEKTRAN)
Field tests were conducted to obtain irrigation evaluation and solute transport data that were used to calibrate and validate an advection-dispersion model for furrow irrigation. Empirical infiltration equation and roughness parameters were estimated from the field data. These estimates were used a...
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.
Modeling transport phenomena in porous media
Bear, J.
1996-12-31
The paper reviews the continuum approach to modelling the transport of mass, momentum and energy, of phases and of their components in a porous medium domain. The review begins with the definition of a porous medium, making use of the concept of a Representative Elementary Volume (REV) as a tool for overcoming the effect of the microscopic heterogeneity resulting from the presence of a solid matrix and a void space. The microscopic and macroscopic levels of description are defined. By averaging the description of a transport phenomenon at the microscopic level over an REV, using certain {open_quote}averaging rules{close_quote}, the macroscopic or continuum description of the same phenomenon is obtained. This methodology is first introduced in general terms for any extensive quantity, and then demonstrated for the transport of mass, momentum and energy. In the process of deriving the macroscopic models, expressions are presented also for the advective, dispersive and diffusive fluxes of extensive quantities that appear in them, in terms of averaged, measurable values of state variables.
NASA Astrophysics Data System (ADS)
Cornaton, F.; Perrochet, P.
2006-09-01
Groundwater age and life expectancy probability density functions (pdf) have been defined, and solved in a general three-dimensional context by means of forward and backward advection-dispersion equations [Cornaton F, Perrochet P. Groundwater age, life expectancy and transit time distributions in advective-dispersive systems; 1. Generalized reservoir theory. Adv Water Res (xxxx)]. The discharge and recharge zones transit time pdfs were then derived by applying the reservoir theory (RT) to the global system, thus considering as ensemble the union of all inlet boundaries on one hand, and the union of all outlet boundaries on the other hand. The main advantages in using the RT to calculate the transit time pdf is that the outlet boundary geometry does not represent a computational limiting factor (e.g. outlets of small sizes), since the methodology is based on the integration over the entire domain of each age, or life expectancy, occurrence. In the present paper, we extend the applicability of the RT to sub-drainage basins of groundwater reservoirs by treating the reservoir flow systems as compartments which transfer the water fluxes to a particular discharge zone, and inside which mixing and dispersion processes can take place. Drainage basins are defined by the field of probability of exit at outlet. In this way, we make the RT applicable to each sub-drainage system of an aquifer of arbitrary complexity and configuration. The case of the well-head protection problem is taken as illustrative example, and sensitivity analysis of the effect of pore velocity variations on the simulated ages is carried out.
ENHANCED STREAM WATER QUALITY MODEL (QUAL2EU)
The enhanced stream water quality model QUAL2E and QUAL2E-UNCAS (37) permits simulation of several water quality constituents in a branching stream system using a finite difference solution to the one-dimensional advective-dispersive mass transport and reaction equation. The con...
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.
An analytical model for predicting transport in a coupled vadose/phreatic system
Tomasko, D.
1997-05-01
A simple analytical model is presented for predicting the transport of a contaminant in both the unsaturated (vadose) and saturated (phreatic) zones following a surficial spill. The model incorporates advection, dispersion, adsorption, and first-order decay in both zones and couples the transport processes at the water table. The governing equation is solved by using the method of Laplace transforms, with numerical inversion of the Laplace space equation for concentration. Because of the complexity of the functional form for the Laplace space solution, a numerical methodology using the real and imaginary parts of a Fourier series was implemented. To reduce conservatism in the model, dilution at the water table was also included. Verification of the model is demonstrated by its ability to reproduce the source history at the surface and to replicate appropriate one-dimensional transport through either the vadose or phreatic zone. Because of its simplicity and lack of detailed input data requirements, the model is recommended for scoping calculations.
NASA Astrophysics Data System (ADS)
Zhu, Yan; Shi, Liangsheng; Yang, Jinzhong; Wu, Jingwei; Mao, Deqiang
2013-09-01
An efficient integrated modeling approach is developed to simulate the contaminant transport in the subsurface system. The unsaturated zone is divided into a number of horizontal sub-areas according to the atmospheric boundary conditions, land use types and hydrological conditions. Solute migration through the unsaturated zone of each sub-area is assumed to be vertical and can be represented by the one-dimensional advection-dispersion equation, which is then coupled to the three-dimensional advection-dispersion equation representing the subsequent groundwater transport. The finite element method is adopted to discretize the vertical solute equation, while the hybrid finite element and finite difference method is used to discretize the three-dimensional saturated solute transport equation, which is split into the horizontal and vertical equations based on the concept of the horizontal/vertical splitting. The unsaturated and saturated solute transport equations are combined into a unified matrix by the mass balance analysis for the adjacent nodes located at the one-dimensional soil column and at the water table. Two hypothetical cases and two field cases are simulated to test the validity of the model with the results compared with those from HYDRUS-1D, SWMS2D and the measured data. The limitations of the model are discussed as well. The analysis of the four cases demonstrates that the proposed model can calculate the water flow and solute transport reasonably even with complex boundary and variable topography conditions. It also shows that the model is efficient to simulate the water flow and solute transport in regional-scale areas with small computational costs. However, the model will lose accuracy when the lateral dispersion effect is dominant in the unsaturated zone.
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.
NASA Astrophysics Data System (ADS)
Kelkar, Sharad; Ding, Mei; Chu, Shaoping; Robinson, Bruce A.; Arnold, Bill; Meijer, Arend; Eddebbarh, Al-Aziz
2010-09-01
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.
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)
Modeling two-dimensional reactive transport using a Godunov-mixed finite element method
NASA Astrophysics Data System (ADS)
James, Andrew I.; Jawitz, James W.
2007-05-01
SummaryThe development of a model to simulate transport of materials in variable-depth flows is discussed. The model numerically approximates solutions to the advection-dispersion-reaction equation using a time-splitting technique where the advective, dispersive, and reactive parts of the equation are solved separately. An explicit finite-volume Godunov method is used to approximate the advective part while a hybridized mixed finite element method is used to solve for the dispersive step. A backward Euler method is used to solve the reactive component. Rather than solving each component once at each time step, the advective and reactive steps are fractionally and symmetrically split around the dispersive step, so that half of a reactive and advective step are solved before and after each dispersive step. Since the dispersive step is implicit, but computationally expensive, while the advective step is explicit but has time step constraints, this allows stable and more efficient schemes to be implemented in contrast to non-split or simple time-split algorithms. This technique allows problems with high grid Peclet numbers, such as transport problems with sharp solute fronts, to be solved without oscillations in the solution and with virtually no artificial diffusion. By applying the technique to variable depth flows, a variety of applications to transport and reaction problems in surface water and unconfined aquifers can be undertaken. Numerical results for several non-reactive and reactive transport problems in one- and two-dimensions are presented. Observed convergence rates are up to second-order for these simulations.
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. PMID:24483554
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.
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.
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.
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. PMID:15854718
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. PMID:25543462
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.
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.
NASA Astrophysics Data System (ADS)
Gao, Guangyao; Zhan, Hongbin; Feng, Shaoyuan; Huang, Guanhua; Mao, Xiaomin
2009-10-01
SummaryThis study compared five different models for evaluating solute transport in a 1250-cm long, saturated and highly heterogeneous soil column. The five models were: the convection-dispersion equation (CDE), the mobile-immobile model (MIM), the convective lognormal transfer function model (CLT), the spatial fractional advection-dispersion equation (FADE) and the continuous time random walk model (CTRW). Each of these models was used to fit the breakthrough curve (BTC) at each distance individually and was also used to fit the BTCs at different distances simultaneously. Dependence of estimated parameters on distance was investigated. The estimated parameters at 200 cm were used to make predictions at subsequent distances. Highly anomalous transport behavior was observed in the column as the BTCs demonstrated significantly irregular shape and long tailing. This study indicated that CDE, CLT and FADE were unable to describe the anomalous BTCs adequately and their parameters changed with transport distance significantly. Compared to CDE, CLT and FADE, MIM better captured the evolution of anomalous BTCs. However, MIM did not explain the distinct BTC tailing satisfactorily. In contrast to MIM, CTRW better simulated the long tails of BTCs. The spreading parameter ( β) of CTRW was close to one and remained approximately constant at different travel distances. To make the comparison of these five models more general beyond the specific transport condition in the soil column, a generic evaluation of the advantages and disadvantages of these five models was presented in terms of their theory framework and a priori knowledge of the model behaviors.
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
Upscaling transport with mass transfer models: Mean behavior and propagation of uncertainty
NASA Astrophysics Data System (ADS)
Fernã Ndez-Garcia, D.; Llerar-Meza, G.; Gómez-HernáNdez, J. Jaime
2009-10-01
The choice of an adequate large-scale conceptual transport model constitutes a major challenge associated with the upscaling of solute transport. Among the different alternatives to the classical advection-dispersion model, the (multirate) mass transfer model has been proposed as a valuable and convenient alternative to model the large-scale behavior of solute transport. This paper evaluates the use of mass transfer models as a constitutive equation for upscaling solute transport. To achieve this, we compare Monte Carlo simulations of solute transport at two different support scales. Transport simulations performed at the smallest scale represent a set of reference transport solutions described at a high resolution, which are contrasted against transport simulations obtained using an upscaled model (low resolution). Several formulations of the multirate mass transfer model, which differ in the type of memory function (single rate, double rate, and truncated power law), are used as a constitutive transport equation. The large-scale scenario represents a simplified model obtained by partially homogenizing the reference solution. Results show that the double-rate and the truncated power law mass transfer models are capable of properly describing the ensemble average behavior of the main features associated with the integrated breakthrough curves. However, the uncertainty associated with the upscaled mass transfer models was substantially smaller than that attributed to the reference solution. Importantly, the cumulative distribution function of concentrations associated with the upscaled model follows a distribution similar to the reference solution but with smaller statistical dispersion. The reason is that while appropriate memory functions can be used to preserve the residence time distribution of mass particles during upscaling, the lack of memory in space prevents the model from reproducing mass fluxes in all directions. Specifically, the reproduction of mass
Colloid release and transport processes in natural and model porous media
Roy, S.B.; Dzombak, D.A.
1995-12-01
Colloidal particles present in porous media may be released and transported over significant distances when contacted with water at low ionic strength. An understanding of this process is of environmental interest because suspended colloidal particles in groundwater may enhance the subsurface transport of contaminants that are sorbed on their surfaces. This research focused on the processes of colloid release and transport in natural porous media of interest in contaminant transport, i.e., high permeability materials with low fines contents. Our objective in this study was to examine the mechanisms of colloid release and transport in a natural sand, and two model systems: latex particles attached on glass beads, and kaolinite particles attached on glass beads. For the appropriate electrolyte conditions, the release of attached colloids from all three porous media was found to be substantial. The total amount of colloids released depended upon the electrolyte composition and concentration. Column effluent data could be described with an advective-dispersive transport equation for colloidal particles with first-order terms for colloid release and deposition rates, by changing the mass of colloids available for release at each electrolyte concentrations.
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)
Swanson, Ryan D.; Binley, Andrew; Keating, Kristina; France, Samantha; Osterman, Gordon; Day-Lewis, Frederick D.; Singha, Kamini
2015-02-01
The advection-dispersion equation (ADE) fails to describe commonly observed non-Fickian solute transport in saturated porous media, necessitating the use of other models such as the dual-domain mass-transfer (DDMT) model. DDMT model parameters are commonly calibrated via curve fitting, providing little insight into the relation between effective parameters and physical properties of the medium. There is a clear need for material characterization techniques that can provide insight into the geometry and connectedness of pore spaces related to transport model parameters. Here, we consider proton nuclear magnetic resonance (NMR), direct-current (DC) resistivity, and complex conductivity (CC) measurements for this purpose, and assess these methods using glass beads as a control and two different samples of the zeolite clinoptilolite, a material that demonstrates non-Fickian transport due to intragranular porosity. We estimate DDMT parameters via calibration of a transport model to column-scale solute tracer tests, and compare NMR, DC resistivity, CC results, which reveal that grain size alone does not control transport properties and measured geophysical parameters; rather, volume and arrangement of the pore space play important roles. NMR cannot provide estimates of more-mobile and less-mobile pore volumes in the absence of tracer tests because these estimates depend critically on the selection of a material-dependent and flow-dependent cutoff time. Increased electrical connectedness from DC resistivity measurements are associated with greater mobile pore space determined from transport model calibration. CC was hypothesized to be related to length scales of mass transfer, but the CC response is unrelated to DDMT.
Reactive chemical transport in ground-water hydrology: Challenges to mathematical modeling
Narasimhan, T.N.; Apps, J.A.
1990-07-01
For a long time, earth scientists have qualitatively recognized that mineral assemblages in soils and rocks conform to established principles of chemistry. In the early 1960's geochemists began systematizing this knowledge by developing quantitative thermodynamic models based on equilibrium considerations. These models have since been coupled with advective-dispersive-diffusive transport models, already developed by ground-water hydrologists. Spurred by a need for handling difficult environmental issues related to ground-water contamination, these models are being improved, refined and applied to realistic problems of interest. There is little doubt that these models will play an important role in solving important problems of engineering as well as science over the coming years. Even as these models are being used practically, there is scope for their improvement and many challenges lie ahead. In addition to improving the conceptual basis of the governing equations, much remains to be done to incorporate kinetic processes and biological mediation into extant chemical equilibrium models. Much also remains to be learned about the limits to which model predictability can be reasonably taken. The purpose of this paper is to broadly assess the current status of knowledge in modeling reactive chemical transport and to identify the challenges that lie ahead.
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.
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.
Smoothed Particle Hydrodynamics Stochastic Model for Flow and Transport in Porous Media
Tartakovsky, Alexandre M.; Tartakovsky, Daniel M.; Meakin, Paul
2008-11-03
A meso-scale stochastic Lagrangian particle model was developed and used to simulate conservative and reactive transport in porous media. In the stochastic model, the fluid flow in a porous continuum is governed by a combination of a Langevin equation and continuity equation. Pore-scale velocity fluctuations, the source of hydrodynamic dispersion, are represented by the white noise. A smoothed particle hydrodynamics method was used to solve the governing equations. Changes in the properties of the fluid particles (e.g., the solute concentration) are governed by the advection-diffusion equation. The separate treatment of advective and diffusive mixing in the stochastic transport model is more realistic than the classical advection-dispersion theory, which uses a single effective diffusion coefficient (the dispersion coefficient) to describe both types of mixing leading to over-prediction of mixing induced effective reaction rates. The stochastic model predicts much lower reaction product concentrations in mixing induced reactions. In addition, the dispersion theory predicts more stable fronts (with a higher effective fractal dimension) than the stochastic model during the growth of Rayleigh-Taylor instabilities.
NASA Astrophysics Data System (ADS)
Gao, G.; Zhan, H.; Feng, S.; Huang, G.; Mao, X.
2008-12-01
This study compared five different models for evaluating solute transport in a 1,250-cm long, saturated and highly heterogeneous soil column. The five models were: the convection-dispersion equation (CDE), the mobile-immobile model (MIM), the convective lognormal transfer function model (CLT), the spatial fractional advection-dispersion equation (FADE) and the continuous time random walk model (CTRW). These models were used to fit each breakthrough curve (BTC) and also fitted to the measured BTCs at different distances simultaneously. In addition, the estimated parameters at 200 cm were used to predict the BTCs at subsequent distances. Non-Fickian transport behavior was found to dominate as the measured BTCs demonstrated nonsigmoidal shape and distinct tailing, and solute transport underwent a transition from notable non-Fickian to Fickian behavior with the increase of transport scale in terms of the CTRW theory. The CDE, CLT and FADE were all unable to describe the measured non-Fickian BTCs adequately although the FADE provided better simulation results at the tailing parts of BTCs than CDE and CLT. Compared to the CDE, CLT and FADE, both the MIM and CTRW better captured the full evolution of the measured BTCs. However, the modeling results of MIM at the tails of BTCs were somewhat smaller than the measured results, while the modeling results of CTRW were over the measured results at the BTCs tails. A generic analysis of the advantages and disadvantages of these five models under various circumstances was also provided.
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
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. PMID:25804875
Impact of space-time mesh adaptation on solute transport modeling in porous media
NASA Astrophysics Data System (ADS)
Esfandiar, Bahman; Porta, Giovanni; Perotto, Simona; Guadagnini, Alberto
2015-02-01
We implement a space-time grid adaptation procedure to efficiently improve the accuracy of numerical simulations of solute transport in porous media in the context of model parameter estimation. We focus on the Advection Dispersion Equation (ADE) for the interpretation of nonreactive transport experiments in laboratory-scale heterogeneous porous media. When compared to a numerical approximation based on a fixed space-time discretization, our approach is grounded on a joint automatic selection of the spatial grid and the time step to capture the main (space-time) system dynamics. Spatial mesh adaptation is driven by an anisotropic recovery-based error estimator which enables us to properly select the size, shape, and orientation of the mesh elements. Adaptation of the time step is performed through an ad hoc local reconstruction of the temporal derivative of the solution via a recovery-based approach. The impact of the proposed adaptation strategy on the ability to provide reliable estimates of the key parameters of an ADE model is assessed on the basis of experimental solute breakthrough data measured following tracer injection in a nonuniform porous system. Model calibration is performed in a Maximum Likelihood (ML) framework upon relying on the representation of the ADE solution through a generalized Polynomial Chaos Expansion (gPCE). Our results show that the proposed anisotropic space-time grid adaptation leads to ML parameter estimates and to model results of markedly improved quality when compared to classical inversion approaches based on a uniform space-time discretization.
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...
Reactive transport in porous media: a comparison of model prediction with laboratory visualization.
Gramling, Carolyn M; Harvey, Charles F; Meigs, Lucy C
2002-06-01
Groundwater transport models that accurately describe spreading of nonreactive solutes in an aquifer can poorly predict concentrations of reactive solutes. The dispersive term in the advection-dispersion equation can overpredict pore-scale mixing, and thereby overpredict homogeneous chemical reaction. We quantified this experimentally by imaging instantaneous colorimetric reactions between solutions of aqueous CuSO4 and EDTA4- within a 30-cm long translucent chamber packed with cryolite sand that closely matched the optical index of refraction of water. A charge-coupled device camera was used to quantify concentrations of blue CuEDTA2- within the chamber as it was produced by mixing of the two reactants at different flow rates. We compared these experimental results with a new analytic solution for instantaneous bimolecular reaction coupled with advection and dispersion of the product and reactants. For all flow rates, the concentrations of CuEDTA2- recorded in the experiments were about 20% less than predicted by the analytic solution, thereby demonstrating that models assuming complete mixing at the pore scale can overpredict reaction during transport. PMID:12075812
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.
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
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.
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
2013-03-01
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. PMID:22834908
A transport phase diagram for pore-level correlated porous media
NASA Astrophysics Data System (ADS)
Babaei, M.; Joekar-Niasar, V.
2016-06-01
Transport in porous media is often characterized by the advection-dispersion equation, with the dispersion coefficient as the most important parameter that links the hydrodynamics to the transport processes. Morphological properties of any porous medium, such as pore size distribution, network topology, and correlation length control transport. In this study we explore the impact of correlation length on transport regime using pore-network modelling. Earlier direct simulation studies of dispersion in carbonate and sandstone rocks showed larger dispersion compared to granular homogenous sandpacks. However, in these studies, isolation of the impact of correlation length on transport regime was not possible due to the fundamentally different pore morphologies and pore-size distributions. Against this limitation, we simulate advection-dispersion transport for a wide range of Péclet numbers in unstructured irregular networks with "different" correlation lengths but "identical" pore size distributions and pore morphologies. Our simulation results show an increase in the magnitudes of the estimated dispersion coefficients in correlated networks compared to uncorrelated ones in the advection-controlled regime. The range of the Péclet numbers which dictate mixed advection-diffusion regime considerably reduces in the correlated networks. The findings emphasize the critical role of correlation length which is depicted in a conceptual transport phase diagram and the importance of accounting for the micro-scale correlation lengths into predictive stochastic pore-scale modelling.
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.
NASA Astrophysics Data System (ADS)
Glynn, P. D.
2002-12-01
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) findings documenting the spatial and temporal variability of 90Sr partitioning are reexamined and found partially caused by his assumption of a kinetically-limited reaction. In the present simulations, sorption is assumed the only retardation process controlling Pu and Np transport, and is modeled using a diffuse-double-layer-surface-complexation model. Transport simulations consider the inflow 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, i.e. the same total number of sorption sites, but with different variances and spatial correlation structures). A case with a spatially uniform distribution of sorption capacities was also simulated. 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 Kd advection-dispersion transport model and compared to each other. Functional differences are often great enough that they prevent a meaningful fit of the simulation results with
NASA Astrophysics Data System (ADS)
Glynn, Pierre D.
2003-04-01
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 Kd 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 Kd (or even a Langmuir or Freundlich) model, even in the case of Np, a weakly sorbed radionuclide under the simulation
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
Solute transport in dual-permeability porous media
NASA Astrophysics Data System (ADS)
Leij, Feike J.; Toride, Nobuo; Field, Malcolm S.; Sciortino, Antonella
2012-04-01
A dual-advection dispersion equation (DADE) is presented and solved to describe solute transport in structured or layered porous media with different nonzero flow rates in two distinct pore domains with linear solute transfer between them. This dual-permeability model constitutes a generalized version of the advection-dispersion equation (ADE) for transport in uniform porous media and the mobile-immobile model (MIM) for transport in media with a mobile and an immobile pore domain. Analytical tools for the DADE have mostly been lacking. An analytical solution has therefore been derived using Laplace transformation with time and modal decomposition based on matrix diagonalization, assuming the same dispersivity for both domains. Temporal moments are derived for the DADE and contrasted with those for the ADE and the MIM. The effective dispersion coefficient for the DADE approaches that of the ADE for a similar velocity in both pore domains and large values for the first-order transfer parameter, and approaches that of the MIM for the opposite conditions. The solution of the DADE is used to illustrate how differences in pore water velocity between the domains and low transfer rates will lead to double peaks in the volume- or flux-averaged concentration profiles versus time or position. The DADE is applied to optimize experimental breakthrough curves for an Andisol with a distinct intra- and interaggregate porosity. The DADE improved the description of the breakthrough data compared to the ADE and the MIM.
NASA Astrophysics Data System (ADS)
Gallo, Claudio; Paniconi, Claudio; Gambolati, Giuseppe
The two-domain concept is widely used in modelling transport in heterogeneous porous media and transport of rate-limited sorbing contaminants. When a first-order kinetic relationship is used to represent the transfer of mass between domains, the model can be expressed as a modified advection-dispersion equation describing general transport coupled to a first-order ordinary differential equation accounting for mass transfer. Different approaches can be used to solve the resulting system, including: simultaneously solving the coupled transport and kinetic equations; discretising and algebraically solving the mass transfer equation and substituting it into the transport equation; solving the mass transfer equation analytically and substituting the integral solution into the transport equation to obtain a single integro-differential equation; and solving the system in Laplace space and back-transforming the solution into the time domain. These four approaches — coupled, algebraic substitution, integro-differential, and finite element Laplace transform (FELT) — are evaluated on the basis of their general features and on their performance in two test cases. The results indicate that the algebraic substitution approach is robust and, on scalar computers, verr efficient. The FELT approach is easily parallelised and achieves good speed-up on supercomputers, but the method is restricted to time-invariant velocity and saturation fields, and is only useful for obtaining the solution at or not too far from the maximum simulation time. The integro-differential method is as efficient as but less robust than the algebraic substitution approach, requiring a small time step size when the mass transfer coefficient is very large. Finally, the coupled approach is robust and flexible, but requires the solution of a system of equations twice as large as the other methods. On balance, the algebraic substitution and, to a lesser extent, the integro-differential methods appear to be 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.
LI, MING-HSU; SIEGEL, MALCOLM D.; YEH, GOUR-TSYH
1999-09-20
The couplings among chemical reaction rates, advective and diffusive transport in fractured media or soils, and changes in hydraulic properties due to precipitation and dissolution within fractures and in rock matrix are important for both nuclear waste disposal and remediation of contaminated sites. This paper describes the development and application of LEHGC2.0, a mechanistically-based numerical model for simulation of coupled fluid flow and reactive chemical transport including both fast and slow reactions invariably saturated media. Theoretical bases and numerical implementations are summarized, and two example problems are demonstrated. 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 chemical 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.
A contaminant transport model for wetlands accounting for distinct residence time bimodality
NASA Astrophysics Data System (ADS)
Musner, T.; Bottacin-Busolin, A.; Zaramella, M.; Marion, A.
2014-07-01
Vegetation plays a major role in controlling the fate of contaminants in natural and constructed wetlands. Estimating the efficiency of contaminant removal of a wetland requires separate knowledge of the residence time statistics in the main flow channels, where the flow velocity is relatively higher, and in the more densely vegetated zones, where the velocity is smaller and most of the biochemical transformations occur. A conceptual wetland characterized by a main flow channel (MFC) and lateral vegetated zones (LVZs) is modeled here using a two-dimensional depth-averaged hydrodynamic and advection-dispersion model. The effect of vegetation is described as a flow resistance represented in the hydrodynamic model as a function of the stem density. Simulations are performed for a given flow discharge and for increasing values of the ratio between the vegetation density in the LVZs and in the MFC. Residence time distributions (RTDs) of a nonreactive tracer are derived from numerical simulations of the solute breakthrough curves (BTCs) resulting from a continuous concentration input. Results show that increasing vegetation densities produce an increasingly pronounced bimodality of the RTDs. At longer times, the RTDs decrease exponentially, with different timescales depending on the stem density ratio and other system parameters. The overall residence time distribution can be decomposed into a first component associated with the relatively fast transport in the MFC, and a second component associated with the slower transport in the LVZs. The weight of each temporal component is related to the exchange flux at the MFC-LVZ interface. A one-dimensional transport model is proposed that is capable to reproduce the RTDs predicted by the depth-averaged model, and the relationship between model and system parameters is investigated using a combination of direct and inverse modeling approaches.
Modeling bimolecular irreversible reactive transport in porous media
NASA Astrophysics Data System (ADS)
Guadagnini, A.; Sanchez-Vila, X.; Fernandez-Garcia, D.
2010-12-01
We studied an irreversible bi-molecular reactive transport experiment performed by Gramling et al. [2002]. In this experiment, colorimetric reactions between CuSO4 and EDTA4- were measured in a laboratory column filled with cryolite. After pre-saturating the system with EDTA4- (denoted as species B), CuSO4 (denoted as A) was injected as a step input. Mixing of the injected species and the reaction region where the product CuEDTA4- (denoted as C) formed were measured and concentration profiles of species A, B, and C were offered at four observation times. The concentration of total product generated was measured as a function of displaced pore volumes. The authors then found that their observations could not be properly interpreted with an advection dispersion reaction equation (ADRE) assuming that the reaction was instantaneous, the actual measured total reaction rate being lower than predictions for all times. 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) approaches to quantify reactive transport, because of the difficulty in capturing local scale mixing and reaction. Here, we interpret these experiments by means of a continuum-scale model based on the ADRE. Our modeling approach is based on the idea that micro-scale heterogeneity of the pore space causes the reactive solutes to experience differential diffusion. The latter develops on different time scales so that reactants cannot interact instantaneously and are controlled by mass transfer between regions associated with different pore velocities. We assume that the effects of incomplete mixing at the pore-scale can be embedded in a first-order 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
METEOROLOGICAL AND TRANSPORT MODELING
Advanced air quality simulation models, such as CMAQ, as well as other transport and dispersion models, require accurate and detailed meteorology fields. These meteorology fields include primary 3-dimensional dynamical and thermodynamical variables (e.g., winds, temperature, mo...
NASA Astrophysics Data System (ADS)
Chen, Jui-Sheng; Jang, Cheng-Shin; Cheng, Chung-Ting; Liu, Chen-Wuing
2010-09-01
SummaryThis study presents a novel mathematical model for describing the transport of the remedial reagent in a vertical circulation flow field in an anisotropic aquifer. To develop the mathematical model, the radial and vertical components of the pore water velocity are calculated first by using an analytical solution for steady-state drawdown distribution near a vertical circulation well. Next, the obtained radial and vertical components of the pore water velocity are then incorporated into a three-dimensional axisymmetrical advection-dispersion equation in cylindrical coordinates from which to build the reagent transport equation. The Laplace transform finite difference technique is applied to solve the three-dimensional axisymmetrical advection-dispersion equation with spatial variable-dependent coefficients. The developed mathematical model is used to investigate the effects of various parameters such as hydraulic conductivity anisotropy, longitudinal and transverse dispersivities, the placement of the extraction and injection screened intervals of the vertical circulation well and the injection modes on the transport regime of the remedial reagent. Results show that those parameters have different degrees of impacts on the distribution of the remedial reagent. The mathematical model provides an effective tool for designing and operating an enhanced groundwater remediation in an anisotropic aquifer using the vertical circulation well technology.
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.
On Developing a Conceptual Modeling Framework for Nitrate Transport in the Subsurface
NASA Astrophysics Data System (ADS)
Dwivedi, D.; Mohanty, B. P.
2012-12-01
Nitrate is the most ubiquitous contaminant in groundwater. Once nitrate enters the subsurface environment, it is subjected to a variety of coupled hydrological, geochemical, and biological processes. There is significant uncertainty associated with geochemical and microbiological processes due to a lack of easily available data and reactive heterogeneity of the subsurface systems. Since most hydrologic analyses focus exclusively on the optimization of model parameters and ignore inadequate model structure (structural uncertainty), we present a conceptual framework that incorporates different model structures for complex biogeochemical processes. We simulate nitrate transport using a conceptual modeling framework where physical processes (e.g., advection, dispersion) are modeled as deterministic partial differential equations, while bio-chemical processes (e.g., nitrification) are modeled as stochastic differential equations. We focus here on capturing the influence of bio-chemical processes under deterministic hydrological feedbacks on nitrate transport in a 1-D soil column. We also provide an understanding of the nitrate dynamics under perturbed conditions of soil temperature and pH. Results demonstrate that the predictions of ammonium, nitrite, and nitrate by the conceptual modeling framework are in agreement with the analytical solution. Moreover, the conceptual model provides a broader view of the integrated system behavior as it simulates bio-chemical processes in a stochastic framework. Uncertainty analysis shows that there is higher uncertainty in predicting ammonium concentrations in the soil column as compared to nitrate and nitrite concentrations. Soil temperature variations cause nitrification rates to vary along the soil profile and consecutively, nitrate concentrations arrive earlier at greater depths, and ammonium concentrations are smaller along the soil profile. In addition, soil pH variations cause ammonium concentrations reach deeper in the column.
Lattice Boltzmann Hydrodynamic and Transport Modeling of Everglades Mangrove Estuaries
NASA Astrophysics Data System (ADS)
Sukop, M. C.; Engel, V.
2010-12-01
are simulated as a porous medium, where transport is controlled by the advection-dispersion equation. As expected, incoming tides carry salinity up the channels and outgoing tides tend to flush the salinity from the channels. Salinity also invades the groundwater beneath the mangroves, which then contributes salinity back to the channel during outgoing tides. Although some large-scale aspects of the tidal flows are captured in these preliminary simulations, the current simulations are at Reynolds numbers smaller than those that characterize the real flows. More realistic simulations would require much higher resolution and have to be implemented on large-scale parallel computing platforms possibly using sub-grid turbulence models. Tracer data from experimental releases of SF6 will be used to estimate the parameters controlling transport in the estuary via inverse modeling with the parameter estimation code PEST. SF6 undergoes volatilization from the water column and is therefore a reasonable surrogate for air-sea CO2 gas exchange in the modeling framework. The parameters estimated from the tracer test inversion will be used in predictive modeling of the effects of sea level variations on salinity and carbon transport.
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.
NASA Astrophysics Data System (ADS)
Zhou, R.; Zhan, H.
2015-12-01
With the consideration of advection, dispersion, adsorption and first order decay in the fracture and rock matrix in a single fracture model, a new semi-analytical solution is derived using the Mobile-Immobile Method. It can be used to estimate the concentration at any location at any time precisely within the fracture and rock matrix. Most fractures found underground are filled with the conglomerate, sand, clay and other kinds of possible porous media. The existence of those filling ingredients leads to the isolated pore space within the fracture, which is also called immobile zone. Certain assumptions have be made: the diffusion is the only way that the contamination travels from the fracture to the matrix as the large permeability difference between them; the diffusive transport is dominant in the rock matrix while the advective-dispersive transport plays the major role in the fracture. Experimental data have been collected from literatures to compare the performance of this semi-analytical solution from the classical analytical solution. The comparison shows that the semi-analytical solution simulates it better when the mobile zone percentage is limited. Also, the effects of matrix diffusion, dispersivity and Darcy velocity in the fracture, fracture aperture, first order mass transfer rate and mobile zone percentage on solute transport are demonstrated through the sensitivity analysis, concentration profiles and breakthrough curves. By modifying the boundary conditions and adding an advection term in the rock matrix governing equation, this model can be extended to a two-layer solute transport model.
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.
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. PMID:26142546
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
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.
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
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.
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
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.
Donaldson, J.H.; Istok, J.D.; O`Reilly, K.T.
1998-01-01
Quantitative information on dissolved gas transport in ground water aquifers is needed for a variety of site characterization and remedial design applications. The objective of this study was to gain further understanding of dissolved gas transport in the presence of trapped gas in the pore space of an otherwise water saturated porous medium, using a combination of laboratory experiments and numerical modeling. Transport experiments were conducted in a large-scale laboratory physical aquifer model containing a homogeneous sandpack. Tracer (Br{sup {minus}}) and dissolved gas (O{sub 2} or H{sub 2}) plumes were created using a two-well injection/extraction scheme and then were allowed to drift in a uniform flow field. Plume locations and shapes were monitored by measuring tracer and dissolved gas concentrations as a function of position within the sandpack and time. In all experiments, partitioning of the dissolved gases between the mobile ground water and stationary trapped gas phases resulted in substantial retardation and tailing of the dissolved O{sub 2} and H{sub 2} plumes relative to the Br{sup {minus}} plumes. Most observed plume features could be reproduced in simulations performed with a numerical model that combined the advection-dispersion equation with diffusion controlled mass transfer of dissolved gas between the mobile aqueous and stationary trapped gas phases. Fitted values of the volumetric trapped gas content and mass transfer coefficient ranged from 0.04 to 0.08 and from 10{sup {minus}6} to 10{sup {minus}5} sec{sup {minus}1}, respectively. Sensitivity analyses were used to examine how systematic variations in these parameters would be expected to affect dissolved gas transport under a range of potential field conditions. The experimental and modeling results indicate that diffusion controlled mass transfer should be considered when predicting dissolved gas transport in ground water aquifers in the presence of trapped gas.
Techniques for Increasing the Reliability of Estimates of Surface Water Transport Models
NASA Astrophysics Data System (ADS)
Boufadel, M. C.; Toran, L.; Gabriel, M.
2002-05-01
The Transient Storage Model (TSM) is widely used to simulate solute transport in stream settings. Within the TSM framework, solute transport is simulated using the advection dispersion equation in the main channel with additional mass transfer terms that represent the transverse exchange with surface water storage zones (dead zones) and the hyporheic zone (subsurface surrounding the stream). The TSM parameters are commonly treated as reach-averages, and they are estimated by fitting a theoretical to an experimental breakthrough curve. The parameters? values suffer from the problem of non-uniqueness whereby many combinations of parameters? values provide essentially the same fit. We explore various techniques for alleviating the problem of non-uniqueness. We use for this purpose stream-tracer studies that we conducted in a 190-m reach of Indian Creek, Philadelphia, Pennsylvania USA, where two stream-tracer studies were conducted and the concentration is monitored at two transects. We also conducted measurements of the cross section area at various transects and incorporated them into the objective function in a Bayesian parameter estimation framework. We found that using multiple stream tracer studies under various hydraulic conditions and/or the Bayesian framework alleviate the problem of non-uniqueness. We fitted the model to the data when the cross section area was treated as a distributed parameter while the other parameters were treated as reach-averages. While the fit was good, many reach-averaged parameters (exchange coefficient, dispersion coefficient) had to take to extreme values. This indicates that additional but incomplete geomorphic information does not necessarily improve the understanding of a particular stream system. The variation of the parameters with scale was also explored.
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.
Pore Water PAH Transport in Amended Sediment Caps
NASA Astrophysics Data System (ADS)
Gidley, P. T.; Kwon, S.; Ghosh, U.
2009-05-01
Capping is a common remediation strategy for contaminated sediments that creates a physical barrier between contaminated sediments and the water column. Diffusive flux of contaminants through a sediment cap is small. However, under certain hydrodynamic conditions such as groundwater potential and tidal pumping, groundwater advection can accelerate contaminant transport. Hydrophobic organic contaminants such as polycyclic aromatic hydrocarbons (PAHs) could be transported through the cap under advective conditions. To better understand PAH migration under these conditions, physical models of sediment caps were evaluated in the laboratory through direct measurement of pore water using solid phase micro-extraction with gas chromatography and mass spectrometry. Contaminated sediment and capping material was obtained from an existing Superfund site that was capped at Eagle Harbor, Washington. A PAH dissolution model linked to an advection-dispersion equation with retardation using published organic carbon-water partitioning coefficients (Koc) was compared to measured PAHs in the sediment and cap porewater of the physical model.
Modeling bimolecular reactions and transport in porous media via particle tracking
NASA Astrophysics Data System (ADS)
Ding, Dong; Benson, David A.; Paster, Amir; Bolster, Diogo
2013-03-01
We use a particle-tracking method to simulate several one-dimensional bimolecular reactive transport experiments. In our numerical scheme, 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 interface between dissimilar waters, 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 and EDTA) and product (CuEDTA) were quantified by snapshots of light transmitted through a column packed with cryolite sand. These snapshots allow us to estimate concentration statistics and calculate the required number of particles. The experiments differ significantly due to a ˜107 difference in thermodynamic rate coefficients, making the latter experiment effectively 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 20-40% less overall product, which is attributed to poor mixing
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
BIOPLUME III is a 2D, finite difference model for simulating the natural attenuation of organic contaminants in groundwater due to the processes of advection, dispersion, sorption, and biodegradation. Biotransformation processes are potentially important in the restoration of aq...
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
NASA Astrophysics Data System (ADS)
Capilla, J. E.; Sanchez Fuster, I.; Sanchez Barrero, L.
2012-12-01
The limitations of the classical Advection-Dispersion Equation (ADE) approach to model mass transport remain a subject of research. The term anomalous transport is usually applied when the ADE fails to reproduce real field or lab experiments tracer tests data. Some authors address this limitation using high-resolution heterogeneous hydraulic conductivity (K) fields. Besides, the non-Fickian behavior of transport is another issue addressed. However, the effects of the spatial variability of dispersivity, and the influence of the model support scale on this property, have been rarely studied. The lack of experimental knowledge on the dispersivity behavior leads to model this basic parameter as an averaged calibrated parameter highly dependent on the model discretization size. In order to study the local behavior of the dispersivity a porous medium tank was designed and built at the Technical University of Valencia (Spain). This paper presents new results and conclusions obtained from the experiments conducted in this lab prototype. The steady flow through the porous medium tank lab is quasi-2D, and the K field imitates the patterns of spatial variability found in a real and highly heterogeneous formation (MADE2 site). The tracer tests are run using a conservative dye tracer and the tank is monitored by a grid of pressure transducers and taking digital images that are processed to map the evolution of solute concentrations in the tank. The set of exhaustive head and concentration data is used to compute detail local information of the effective dispersivity field at different time steps, and at different support scales. The analysis of results shows that the dispersivity field displays patterns of spatial variability related with the physical nature of the local material and also with the local evolution of concentrations at every grid block. We have found that the anomalous transport behavior observed in the lab tank can be accurately modeled using the classical ADE
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)
Burnell, Daniel K.; Mercer, James W.; Faust, Charles R.
2014-02-01
Stochastic analyses were performed to examine sequential first-order monomolecular reactions at the microscopic scale and both Fickian and non-Fickian plume reactive transport at the macroscopic scale. An analytical solution was derived for the chemical master equation (CME) for a closed system of irreversible first-order monomolecular reactions. Taking a Lagrangian reference frame of particles migrating from a source, analyses show that the relative concentration of each species in the deterministic analytical solution for 1-D steady state plug flow with first-order sequential degradation is mathematically equivalent to the mean of a multinomial distribution of plume particles moving at constant velocity with sequential transformations described by transition probabilities of a discrete state, continuous-time Markov chain. In order to examine the coupling of reaction and transport terms in subdiffusive-reactive transport equations, a closed-form multispecies analytical solution also was derived for steady state advection, dispersion, and sequential first-order reaction. Using a 1-D continuous-time random walk (CTRW) embedded in Markov chains, computationally efficient Monte Carlo simulations of particle movement were performed to more fully examine effects of subdiffusive-reactive transport with an application to steady state, sequentially degrading multispecies plumes at a site in Palm, Bay, FL. The simulation results indicated that non-Fickian steady state plumes can resemble Fickian plumes because linear reactions truncate the waiting time between particle jumps, which removes lower velocity particles from the broad spectrum of velocities in highly heterogeneous media. Results show that fitting of Fickian models to plume concentration data can lead to inaccurate estimates of rate constants because of the wide distribution of travel times in highly heterogeneous media.
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.
CHROMIUM TRANSPORT, OXIDATION, AND ADSORPTION IN MANGANESE-COATED SAND
We examine how the processes of advection, dispersion, oxidation-reduction, and adsorption combine to affect the transport of chromium through columns packed with pyrolusite (P-MnO$-coated sand. We find that P-Mn02 effectively oxidizes Cr@I) to Cr(VI) and that the extent of oxida...
Sullivan, T.M.; Kinsey, R.R.; Aronson, A.; Divadeenam, M.; MacKinnon, R.J. |
1996-11-01
The BLT-MS computer code has been developed, implemented, and tested. BLT-MS is a two-dimensional finite element computer code capable of simulating the time evolution of concentration resulting from the time-dependent release and transport of aqueous phase species in a subsurface soil system. BLT-MS contains models to simulate the processes (water flow, container degradation, waste form performance, transport, and radioactive production and decay) most relevant to estimating the release and transport of contaminants from a subsurface disposal system. Water flow is simulated 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, or solubility. Radioactive production and decay in the waste form are simulated. Transport considers the processes of advection, dispersion, diffusion, radioactive production and decay, reversible linear sorption, and sources (waste forms releases). To improve the usefulness of BLT-MS a preprocessor, BLTMSIN, which assists in the creation of input files, and a post-processor, BLTPLOT, which provides a visual display of the data have been developed. This document reviews the models implemented in BLT-MS and serves as a guide to creating input files for BLT-MS.
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
Yakirevich, A; Pachepsky, Y A; Guber, A K; Gish, T J; Shelton, D R; Cho, K H
2013-05-15
Escherichia coli is the leading indicator of microbial contamination of natural waters, and so its in-stream fate and transport needs to be understood to eventually minimize surface water contamination by microorganisms. To better understand mechanisms of E. coli release and transport from soil sediment in a creek the artificial high-water flow events were created by releasing 60-80 m(3) of city water on a tarp-covered stream bank in four equal allotments in July 2008, 2009 and 2010. A conservative tracer difluorobenzoic acid (DFBA) was added to the released water in 2009 and 2010. Water flow rate, E. coli and DFBA concentrations as well as water turbidity were monitored with automated samplers at three in-stream weirs. A one-dimensional model was applied to simulate water flow, and E. coli and DFBA transport during these experiments. The Saint-Venant equations were used to calculate water depth and discharge while a stream solute transport model accounted for release of bacteria by shear stress from bottom sediments, advection-dispersion, and exchange with transient storage (TS). Reach-specific model parameters were estimated by evaluating observed time series of flow rates and concentrations of DFBA and E. coli at all three weir stations. Observed DFBA and E. coli breakthrough curves (BTC) exhibited long tails after the water pulse and tracer peaks had passed indicating that transient storage (TS) might be an important element of the in-stream transport process. Comparison of simulated and measured E. coli concentrations indicated that significant release of E. coli continued when water flow returned to the base level after the water pulse passed and bottom shear stress was small. The mechanism of bacteria continuing release from sediment could be the erosive boundary layer exchange enhanced by changes in biofilm properties by erosion and sloughing detachment. PMID:23521976
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. PMID:23005215
NASA Astrophysics Data System (ADS)
Pang, Liping; Goltz, Mark; Close, Murray
2003-01-01
In this note, we applied the temporal moment solutions of [Das and Kluitenberg, 1996. Soil Sci. Am. J. 60, 1724] for one-dimensional advective-dispersive solute transport with linear equilibrium sorption and first-order degradation for time pulse sources to analyse soil column experimental data. Unlike most other moment solutions, these solutions consider the interplay of degradation and sorption. This permits estimation of a first-order degradation rate constant using the zeroth moment of column breakthrough data, as well as estimation of the retardation factor or sorption distribution coefficient of a degrading solute using the first moment. The method of temporal moment (MOM) formulae was applied to analyse breakthrough data from a laboratory column study of atrazine, hexazinone and rhodamine WT transport in volcanic pumice sand, as well as experimental data from the literature. Transport and degradation parameters obtained using the MOM were compared to parameters obtained by fitting breakthrough data from an advective-dispersive transport model with equilibrium sorption and first-order degradation, using the nonlinear least-square curve-fitting program CXTFIT. The results derived from using the literature data were also compared with estimates reported in the literature using different equilibrium models. The good agreement suggests that the MOM could provide an additional useful means of parameter estimation for transport involving equilibrium sorption and first-order degradation. We found that the MOM fitted breakthrough curves with tailing better than curve fitting. However, the MOM analysis requires complete breakthrough curves and relatively frequent data collection to ensure the accuracy of the moments obtained from the breakthrough data.
Pang, Liping; Goltz, Mark; Close, Murray
2003-01-01
In this note, we applied the temporal moment solutions of [Das and Kluitenberg, 1996. Soil Sci. Am. J. 60, 1724] for one-dimensional advective-dispersive solute transport with linear equilibrium sorption and first-order degradation for time pulse sources to analyse soil column experimental data. Unlike most other moment solutions, these solutions consider the interplay of degradation and sorption. This permits estimation of a first-order degradation rate constant using the zeroth moment of column breakthrough data, as well as estimation of the retardation factor or sorption distribution coefficient of a degrading solute using the first moment. The method of temporal moment (MOM) formulae was applied to analyse breakthrough data from a laboratory column study of atrazine, hexazinone and rhodamine WT transport in volcanic pumice sand, as well as experimental data from the literature. Transport and degradation parameters obtained using the MOM were compared to parameters obtained by fitting breakthrough data from an advective-dispersive transport model with equilibrium sorption and first-order degradation, using the nonlinear least-square curve-fitting program CXTFIT. The results derived from using the literature data were also compared with estimates reported in the literature using different equilibrium models. The good agreement suggests that the MOM could provide an additional useful means of parameter estimation for transport involving equilibrium sorption and first-order degradation. We found that the MOM fitted breakthrough curves with tailing better than curve fitting. However, the MOM analysis requires complete breakthrough curves and relatively frequent data collection to ensure the accuracy of the moments obtained from the breakthrough data. PMID:12498577
NASA Astrophysics Data System (ADS)
Zhu, Chen
2004-08-01
Coprecipitation of barite with trace constituents was simulated with consideration of aqueous speciation and complexation, mixing properties for the binary solid solutions (Zhu, this issue), precipitation and dissolution kinetics, and advective-dispersive transport. Speciation-solubility modeling was used to reproduce BaSO 4-RaSO 4 coprecipitation experimental results, and to calculate CrO 42- aqueous concentrations in equilibrium with a Ba(SO 4,CrO 4) solid solution. Kinetic reaction path modeling was used to simulate the coprecipitation of barite with RaSO 4 to form an onion-like chemically zoned solid upon the cooling of oil field brine. A one-dimensional coupled reactive mass transport model shows a strikingly different transport pattern for the tracer Ra 2+, when the dominant attenuation reaction is with solid solution (Ba, Ra) SO 4 as compared to the case when it is controlled by pure RaSO 4 and barite solids under local equilibrium conditions. A self-enrichment of Ra 2+ in the groundwater and aquifer solid matrix—higher concentrations of Ra 2+ downstream from the reaction front—results from the coprecipitation reaction and advective-dispersive transport. This self-enrichment process generates a secondary tracer source, which has tracer concentrations higher than that of the original source. On the other hand, coprecipitation reactions can reduce Ra 2+ concentrations in groundwater to a much lower level (below ppb) than that of pure RaSO 4(c) solubility (near ppm), which has been used to establish the Ra 2+ concentration limits in groundwater, soil, and nuclear waste repositories.
Modeling Bimolecular Reactions and Transport in Porous Media via Particle Tracking
NASA Astrophysics Data System (ADS)
Ding, D.; Benson, D. A.; Paster, A.; Bolster, D.
2012-12-01
We use a particle-tracking model to simulate several one-dimensional bi-molecular reactive transport experiments. In this numerical method, the reactants are represented by particles; advection and dispersion dominate the flow of particles, and molecular diffusion dictates, in large part, the reactions. The reactions are determined by a combination of two probabilities; one is that reactant particles occupy the same volume over a short time interval, which is dictated by diffusion; the other 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 is theoretically correlated to the concentration statistics, which can be estimated from concentration autocovariance in the experiment if concentration data is properly collected. The simulations compare favorably to two physical experiments. In one, Raje and Kapoor (2000) [1] measured the product concentrations at the end of a column at different times (the breakthrough curve). In the other, Gramling et al. [2] measured the distribution of reactants and products within a translucent column (snapshots). In addition, one experiment used reactants with a well-mixed thermodynamic rate coefficient 107 times greater than the other. The higher rate can be considered an essentially instantaneous reaction. When compared to the solution of the classical advection-dispersion-reaction equation with the well-mixed reaction coefficient, both experiments showed on the order of 20% to 40% slower reaction attributed to poor mixing. The Lagrangian model in this study accurately simulated the incomplete mixing for both the breakthrough curves [1] and product concentration profile [2]. In addition to model performance, the advantage is the lack of empirical parameters or assumptions
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
Minority Transportation Expenditure Allocation Model
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.
Gas-phase diffusion in porous media: Comparison of models
Webb, S.W.
1998-09-01
Two models are commonly used to analyze gas-phase diffusion in porous media in the presence of advection, the Advective-Dispersive Model (ADM) and the Dusty-gas Model (DGM). The ADM, which is used in TOUGH2, is based on a simple linear addition of advection calculated by Darcy`s law and ordinary diffusion using Fick`s law with a porosity-tortuosity-gas saturation multiplier to account for the porous medium. Another approach for gas-phase transport in porous media is the Dusty-Gas Model. This model applies the kinetic theory of gases to the gaseous components and the porous media (or dust) to combine transport due to diffusion and advection that includes porous medium effects. The two approaches are compared in this paper.
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
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
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
Fjeld, R A; Serkiz, S M; McGinnis, P L; Elci, Alper; Kaplan, Daniel I
2003-12-01
A conceptual model is proposed to explain the transport behavior of plutonium in laboratory columns packed with a sandy coastal soil from the U.S. Department of Energy (DOE)'s Savannah River Site. The column transport experiments involved the introduction of a finite step input of plutonium, predominately in the +5 oxidation state, into the columns followed by elution with a low-carbonate solution of 0.02 M NaClO4 at pH 3, 5, and 8. Total plutonium concentrations were measured in the effluent as a function of time. These elution profiles suggest at least two distinct physical/chemical forms of plutonium, each with a different mobility. To explain the observed behavior, the following conceptual model was evaluated: [1] equilibrium partitioning of plutonium (V) and plutonium (IV) between the aqueous and sorbed phases as defined by pH-dependent, oxidation-state specific distribution coefficients and [2] kinetic reduction of plutonium (V) to plutonium (IV) in the sorbed phase. The conceptual model was applied to the column experiments through a one-dimensional advective/dispersive mathematical model, and predictions of the mathematical model were compared with the experimental data. Overall, the model was successful in predicting some of the major features observed in the experiments. It also yielded quantitative estimates of the rate constant for surface mediated reduction of plutonium (V) to plutonium (IV) that were of the same order (10(-4) to 10(-5) s(-1)) as those calculated from batch data both for this soil and for goethite. PMID:14607471
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
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
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.
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
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)
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)
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
Next Generation Transport Phenomenology Model
NASA Technical Reports Server (NTRS)
Strickland, Douglas J.; Knight, Harold; Evans, J. Scott
2004-01-01
This report describes the progress made in Quarter 3 of Contract Year 3 on the development of Aeronomy Phenomenology Modeling Tool (APMT), an open-source, component-based, client-server architecture for distributed modeling, analysis, and simulation activities focused on electron and photon transport for general atmospheres. In the past quarter, column emission rate computations were implemented in Java, preexisting Fortran programs for computing synthetic spectra were embedded into APMT through Java wrappers, and work began on a web-based user interface for setting input parameters and running the photoelectron and auroral electron transport models.
High Resolution Modelling of Anomalous Transport of Carbon Dioxide in Fracture Networks
NASA Astrophysics Data System (ADS)
Annewandter, R.; Main, I. G.; Geiger, S.
2012-12-01
Currently, large-scale modelling for Geological Carbon Storage (GCS) focuses mainly on carbon dioxide plume migration in porous media and do not account for sub-grid heterogeneities. A prevailing assumption therefore is that component transport and chemical reaction happens under well-mixed conditions. However, it has been shown that spreading of a dispersed plume and mixing of its components with the moving fluid is being affected by spatial changes in hydraulic and chemical properties. This leads to incomplete mixing as relevant processes at scales considered are not in local equilibrium resulting in anomalous transport. Anomalous transport is characterized by early or late component arrival and non-linear growth of the second moment of phase distributions and displacing saturation front. Incomplete mixing affects the amount of carbon dioxide in storage repositories. Using classical means to compute effective transport properties by averaging permeabilities and porosities, and assuming well-mixed carbon dioxide concentrations, may lead to significantly different patterns for large-scale flow and transport. Subsequent trapping processes such as capillary, solubility and mineral trapping therefore overpredicts the amount of supercritical carbon dioxide in storage repositories as as only a fraction of the rock volume will be exposed to it. We study the impact of variable length correlated apertures of fracture networks on breakthrough curves and on upscaled effective properties for carbon dioxide transport. We use an advection-dispersion equation which accounts for capillarity and gravity effects. Chemical reactions are not considered. Simulations are carried out using a general purpose reservoir simulator, the 'Complex System Modelling Platform (CSMP)'. It has been purposefully designed to solve compositional and compressible multi-phase flow and transport problems for fractured porous media in complex geological settings. It uses a Godunov operator
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...
Modeling E. coli Release And Transport In A Creek During Artificial High-Flow Events
NASA Astrophysics Data System (ADS)
Yakirevich, A.; Pachepsky, Y. A.; Gish, T. J.; Cho, K.; Shelton, D. R.; Kuznetsov, M. Y.
2012-12-01
In-stream fate and transport of E. coli, is a leading indicator of microbial contamination of natural waters, and so needs to be understood to eventually minimize surface water contamination by microbial organisms. The objective of this work was to simulate E. coli release and transport from soil sediment in a creek bed both during and after high water flow events. The artificial high-water flow events were created by releasing 60-80 m3 of city water on a tarp-covered stream bank at a rate of 60 L/s in four equal allotments in July of 2008, 2009 and 2010. The small first-order creek used in this study is part of the Beaver Dam Creek Tributary and is located at the USDA Optimizing Production inputs for Economic and Environmental Enhancement (OPE3) research site, in Beltsville, Maryland. In 2009 and 2010 a conservative tracer difluorobenzoic acid (DFBA) was added to the released water. Specifically, water flow rates, E. coli and DFBA concentrations as well as water turbidity were monitored with automated samplers at the ends of the three in-stream weirs reaching a total length of 630 m. Sediment particle size distributions and the streambed E. coli concentrations were measured along a creek before and after experiment. The observed DFBA breakthrough curves (BTCs) exhibited long tails after the water pulse and tracer peaks indicating that transient storage might be an important element of the in-stream transport process. Turbidity and E. coli BTCs also exhibited long tails indicative of transient storage and low rates of settling caused by re-entrainment. Typically, turbidity peaked prior to E. coli and returned to lower base-line levels more rapidly. A one-dimensional model was applied to simulate water flow, E. coli and DFBA transport during these experiments. The Saint-Venant equations were used to calculate water depth and discharge while a stream solute transport model accounted for advection-dispersion, lateral inflow/outflow, exchange with the transient storage
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.
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
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
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.
Nick, H M; Paluszny, A; Blunt, M J; Matthai, S K
2011-11-01
A second order in space accurate implicit scheme for time-dependent advection-dispersion equations and a discrete fracture propagation model are employed to model solute transport in porous media. We study the impact of the fractures on mass transport and dispersion. To model flow and transport, pressure and transport equations are integrated using a finite-element, node-centered finite-volume approach. Fracture geometries are incrementally developed from a random distributions of material flaws using an adoptive geomechanical finite-element model that also produces fracture aperture distributions. This quasistatic propagation assumes a linear elastic rock matrix, and crack propagation is governed by a subcritical crack growth failure criterion. Fracture propagation, intersection, and closure are handled geometrically. The flow and transport simulations are separately conducted for a range of fracture densities that are generated by the geomechanical finite-element model. These computations show that the most influential parameters for solute transport in fractured porous media are as follows: fracture density and fracture-matrix flux ratio that is influenced by matrix permeability. Using an equivalent fracture aperture size, computed on the basis of equivalent permeability of the system, we also obtain an acceptable prediction of the macrodispersion of poorly interconnected fracture networks. The results hold for fractures at relatively low density. PMID:22181492
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
On diagonalization of coupled hydrologic transport and geochemical reaction equations
Yeh, Gour-Tsyh; Cheng, Hwai-Ping
1996-12-31
Two basic ingredients present in modeling the transport of reactive multi-components: the transport is described by a set of advection-dispersion-reactive partial differential equations (PDEs) based on the principle of mass balance; the chemical reactions, under the assumptions of local equilibrium, are described by a set of highly nonlinear algebraic equations (AEs) base on the principles of mole balance and mass action. For a typical application, the complete set of nonlinear PDEs and AEs consist of more than one hundred simultaneous equations. Thus, it is impractical to solve this set of equations simultaneously. General practice is to divide this set of equations into two subsets: one is the primary governing equations (PGEs) consisting of mainly the transport equations and the other one is the secondary governing equations consisting of mainly the geochemical reaction equations. The PGEs are solved for the chosen primary dependent variables (PDVs) and the SGEs are used to compute for the secondary dependent variables (SDVs). The major difficulties in simulating the reactive transport is the numerical solution of PGEs. From the computational point of view, the solution of the set of highly nonlinear PDEs are solved either with the direct substitution approach (DSA) or with the sequential iteration approach (SIA). For DSA, geochemical equilibrium reaction equations are substituted into the hydrologic transport equations to results in a set of nonlinear partial differential equations.
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.
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
Fast algorithms for transport models
Manteuffel, T.A.
1992-12-01
The objective of this project is the development of numerical solution techniques for deterministic models of the transport of neutral and charged particles and the demonstration of their effectiveness in both a production environment and on advanced architecture computers. The primary focus is on various versions of the linear Boltzman equation. These equations are fundamental in many important applications. This project is an attempt to integrate the development of numerical algorithms with the process of developing production software. A major thrust of this reject will be the implementation of these algorithms on advanced architecture machines that reside at the Advanced Computing Laboratory (ACL) at Los Alamos National Laboratories (LANL).
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
NASA Astrophysics Data System (ADS)
Cardenas, M. Bayani
2009-12-01
The transition from non-Fickian to Fickian macroscale transport is explicitly demonstrated for an increasing array of three-dimensional pores with vortices in between a lattice of cubic packed spheres by microscale finite element Navier-Stokes flow and transport simulations. Solute residence time distribution begins with a power law for one pore but gradually and eventually transforms to an exponential distribution typical of classic dispersive transport after about ten pores. Parameter fitting of an analytical solution to the 1-D advection-dispersion equation using the simulated breakthrough curves leads to fitted pore velocities within 1% of actual values and an asymptotic fitted dispersion coefficient after a few pores. Therefore, after dozens of pores, bulk transport can be described by the advection-dispersion equation. Persistent vortices in similarly structured porous media subjected to similar grain-scale Reynolds and Peclet numbers may have minimal contribution to anomalous transport observed at larger scales.
NASA Astrophysics Data System (ADS)
McGuire, J. T.; Phanikumar, M. S.; Long, D. T.; Hyndman, D. W.
2003-12-01
Hydrogeological, microbiological, and geochemical processes operating in a shallow sandy aquifer contaminated by waste fuels and chlorinated solvents were integrated using high-resolution mechanistic models. A 3-D, transient, reactive transport model was developed to quantitatively describe coupled processes via thermodynamic and kinetic arguments. The model was created by linking the hydrodynamic model MODFLOW (McDonald and Harbaugh, 1988), with advection, dispersion and user defined kinetic reactions based on RT3D 2.0, (Clement and Jones, 1998) and geochemical model PHREEQC (Parkhurst and Appelo, 1999). This model, BGTK3D 2.0, describes 1) the biodegradation of organic matter based on the influence of transport processes on microbial growth, 2) the complex suite of biogeochemical reactions operating in the aquifer, and 3) sharp chemical gradients. Some key features of this model are an ability to incorporate realistic solid phases to test hypotheses regarding mineral-water interactions, and an ability to accurately describe small-scale biogeochemical cycling (cm variability) observed in the field without oscillations or excessive numerical damping. BGTK3D was used to test hypotheses regarding the evolution of redox chemistry in a contaminated aquifer. The conceptual model that terminal electron accepting processes (TEAPs) distribute themselves sequentially into redox zones down flow path in aqueous systems is often used to interpret how and at what rates organic compounds will be degraded in the environment. Geochemical and microbiological data collected from a mixed contaminant plume at the former Wurtsmith AFB in Oscoda, Michigan suggests that under steady-state, mature plume conditions, traditional redox zonation may not be a realistic model of the distribution of TEAPs and therefore may not be the best model to evaluate the potential degradation of organic compounds. Based on these data, a conceptual model of TEAP evolution in contaminated systems was
Varank, Gamze; Demir, Ahmet; Yetilmezsoy, Kaan; Bilgili, M Sinan; Top, Selin; Sekman, Elif
2011-11-01
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 m3) with different composite liners (R1: 0.10+0.10 m of compacted clay liner (CCL), L(e) = 0.20 m, k(e) = 1 × 10(-8) m/s, R2: 0.002-m-thick damaged high-density polyethylene (HDPE) geomembrane overlying 0.10+0.10 m of CCL, L(e) = 0.20 m, k(e) = 1 × 10(-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(e) = 0.22 m, k(e) = 1 × 10(-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(e) = 0.22 m, k(e) = 4.24 × 10(-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 4.77×10(-10) to 10.67 × 10(-10)m2/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, dispersion coefficients of Cu, ranging from 3.47 × 10(-6) m(2)/s to 5.37 × 10(-2) m2/s, was determined to be higher than others obtained for Zn and Fe. Average molecular diffusion coefficients of phenolic compounds were estimated to be about 5.64 × 10(-10) m2/s, 5.37 × 10(-10) m2/s, 2.69 × 10(-10) m2/s and 3.29 × 10(-10) m2/s for R1, R2, R3 and R4 systems, respectively. The findings of this study clearly indicated that about 35-50% of transport of phenolic compounds to the groundwater
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)
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.
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. PMID:25214174
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.
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.
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
Upscaling multi-component reactive transport in presence of connected subsurface structures
NASA Astrophysics Data System (ADS)
Willmann, M.; Mañé, R.; Tyukhova, A.
2015-12-01
Heterogeneity in hydraulic conductivity leads to incomplete mixing. Upscaling using the dispersion tensor in the advection-dispersion equation overestimates local mixing. Modelling multi-component reactive transport leads to an overestimation of reaction rates and overall reactions. Multi-rate mass transfer was shown previously to better represent mixing. But it is still unclear under what conditions this linear model is able to represent the underlying non-linear process. We study explicit multi-component transport in heterogeneous aquifers for the example of calcite-dissolution. We compare different types of heterogeneity from intermediately well connected (multigaussian) fields to very well connected fields. The fundamental difference stems from their connectivity structure. We observe for the well connected field different dominating channels with an almost uniform advective velocity while the multigaussian fields show dominating channels with a varying advective velocity. Then, we compare our results with an effective reactive mass transfer model where the distribution of exchanges rates or the memory function are derived from information of the hydraulic conductivity field only. We see that reactive multi-rate models show a good agreement for the well connected fields where the connected channels are more or less homogeneous and the immobile inclusions are of more or less equal size. We find connectivity important for upscaling reactive transport in highly heterogeneous conductivity fields.
The Mechanism of Field-Scale Solute Transport: An insight from Numerical Simulations
NASA Astrophysics Data System (ADS)
Russo, David
2014-05-01
Field-scale transport of conservative (chloride) and reactive (nitrate) solutes was analyzed by means of two different model processes for the local description of the transport. The first is the classical, one-region advection dispersion equation (ADE) model, while the second is the two-region, mobile-immobile (MIM) model. The analyses were performed by means of detailed three-dimensional (3-D), numerical simulations of the flow and the transport considering realistic features of the soil-water-plant-atmosphere system, pertinent to a turf field located in the Glil Yam site, Israel, irrigated with treated waste water (TWW). Simulated water content and concentration profiles were compared with available measurements of their counterparts. Results of the analyses suggest that the behavior of both the conservative and the reactive solutes in the Glil Yam site is quantified better when the transport on the local scale is modeled as a two-region, MIM model, than when a single-region, ADE model is used. Reconstruction of the shape of the measured solute concentration profiles using the MIM transport model, required relatively large immobile water content fraction and relatively small mass transfer coefficient. These results suggest that in the case of initially non-zero solute concentration profile (e.g., chloride and nitrate), the 3-D ADE transport model may significantly overestimate the groundwater contamination hazard posed by the solutes moving through the vadose zone, as compared with the 3-D MIM transport model, while the opposite is true in the case of initially zero solute concentration profile (e.g., carbamazepine). These findings stem from the combination of relatively large immobile water content fraction and relatively small mass transfer coefficient taken into account in the MIM transport model. In the first case, this combination forces a considerable portion of the solute mass to remain in the immobile region of the water-filled pores, while the opposite
NASA Astrophysics Data System (ADS)
Laine-Kaulio, H.; Karvonen, T.; Koivusalo, H.; Lauren, A.; Saastamoinen, S.
2009-04-01
) with Guelph permeameter in the field, iii) and by means of inverse modelling. The inverse model application was based on calibration of a one-dimensional groundwater model against data on groundwater levels in the study slope. Conductivities of the different soil horizons were adjusted to reproduce the measured groundwater levels of a recession period after artificial irrigation. Conductivity results, together with soil physical and water retention data were applied to parameterise a three-dimensional flow and advection-dispersion model. The model was used to simulate the transport of a chloride tracer plume in the study slope during artificial irrigation. A line-type irrigation source was installed upslope from the study section of the slope. Changes in groundwater levels and chloride concentrations within the study section were observed through well screens. Chloride as a conservative tracer provided an indicator for subsurface flow in the study slope. Intensive irrigation rates were applied to initiate fast lateral preferential flow. Saturated hydraulic conductivities obtained with the three methods were remarkably different. Conductivities obtained with the Guelph permeameter and the groundwater model reduced clearly with soil depth. Higher conductivities near soil surface were due to loose soil structure and preferential flowpaths. Soil core samples yielded the lowest estimates for the saturated hydraulic conductivity, as they represented the small-scale conductivity of the soil texture and soil matrix. The hillslope-scale groundwater model produced the highest estimates that characterised the large-scale structural properties and their impact on lateral preferential flow. Average saturated hydraulic conductivities in the soil core samples were 6E-6 m/s in the eluvial horizon, transition zone and subsoil, and 1E-5 m/s in the illuvial horizon. The average conductivities based on the Guelph measurements varied from 2E-5 m/s in the subsoil to 5E-5 m/s in the eluvial
Model Comparison for Electron Thermal Transport
NASA Astrophysics Data System (ADS)
Moses, Gregory; Chenhall, Jeffrey; Cao, Duc; Delettrez, Jacques
2015-11-01
Four electron thermal transport models are compared for their ability to accurately and efficiently model non-local behavior in ICF simulations. Goncharov's transport model has accurately predicted shock timing in implosion simulations but is computationally slow and limited to 1D. The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. uses multigroup diffusion to speed up the calculation. Chenhall has expanded upon the iSNB diffusion model to a higher order simplified P3 approximation and a Monte Carlo transport model, to bridge the gap between the iSNB and Goncharov models while maintaining computational efficiency. Comparisons of the above models for several test problems will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.
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
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. PMID:26348833
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
Multiple mode model of tokamak transport
Singer, C.E.; Ghanem, E.S.; Bateman, G.; Stotler, D.P.
1989-07-01
Theoretical models for radical transport of energy and particles in tokamaks due to drift waves, rippling modes, and resistive ballooning modes have been combined in a predictive transport code. The resulting unified model has been used to simulate low confinement mode (L-mode) energy confinement scalings. Dependence of global energy confinement on electron density for the resulting model is also described. 26 refs., 1 fig., 2 tabs.
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...
Anomalous transport modelling of tokamak plasmas
Kinsey, J.; Singer, C.; Malone, G.; Tiouririne, N.
1992-12-31
Theory based transport simulations of DIII-D, JET, ITER are compared to experimental data using a combination of anamolous transport models. The Multiple-mode Transport Model is calibrated to a give set of L-mode and H-mode discharges with an emphasis on testing the adequacy of anomalous flux contributions from drift/{eta}{sub i} and resistive ballooning mode theories. A survey of possible additions and/or alternatives to the model from recent theories on neoclassical MHD effects, hot ion modes, circulating electron modes, and high-m tearing modes is also included.
Anomalous transport modelling of tokamak plasmas
Kinsey, J.; Singer, C.; Malone, G.; Tiouririne, N.
1992-01-01
Theory based transport simulations of DIII-D, JET, ITER are compared to experimental data using a combination of anamolous transport models. The Multiple-mode Transport Model is calibrated to a give set of L-mode and H-mode discharges with an emphasis on testing the adequacy of anomalous flux contributions from drift/[eta][sub i] and resistive ballooning mode theories. A survey of possible additions and/or alternatives to the model from recent theories on neoclassical MHD effects, hot ion modes, circulating electron modes, and high-m tearing modes is also included.
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
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.
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
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%.
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.
CFEST Coupled Flow, Energy & Solute Transport Version CFEST005 Theory Guide
Freedman, Vicky L.; Chen, Yousu; Gupta, Sumant K.
2005-11-01
This document presents the mathematical theory implemented in the CFEST (Coupled Flow, Energy, and Solute Transport) simulator. The simulator is a three-dimensional finite element model that can be used for evaluating flow and solute mass transport. Although the theory for thermal transport is presented in this guide, it has not yet been fully implemented in the simulator. The flow module is capable of simulating both confined and unconfined aquifer systems, as well as constant and variable density fluid flows. For unconfined aquifers, the model uses a moving boundary for the water table, deforming the numerical mesh so that the uppermost nodes are always at the water table. For solute transport, changes in concentration of a single dissolved chemical constituent are computed for advective and hydrodynamic transport, linear sorption represented by a retardation factor, and radioactive decay. Once fully implemented, transport of thermal energy in the groundwater and solid matrix of the aquifer can also be used to model aquifer thermal regimes. Mesh construction employs “collapsible”, hexahedral finite elements in a three-dimensional coordinate system. CFEST uses the Galerkin finite element method to convert the partial differential equations to algebraic form. To solve the coupled equations for momentum, solute and heat transport, either Picard or Newton-Raphson iterative schemes are used to treat nonlinearities. An upstream weighted residual finite-element method is used to solve the advective-dispersive transport and energy transfer equations, which circumvents problems of numerical oscillation problems. Matrix solutions of the flow and transport problems are performed using efficient iterative solvers available in ITPACK and PETSc, solvers that are available in the public domain. These solvers are based on the preconditioned conjugate gradient and ORTHOMIN methods for symmetric and a nonsymmetric matrices, respectively.
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.
Application of model abstraction techniques to simulate transport in soils
Technology Transfer Automated Retrieval System (TEKTRAN)
Successful understanding and modeling of contaminant transport in soils is the precondition of risk-informed predictions of the subsurface contaminant transport. Exceedingly complex models of subsurface contaminant transport are often inefficient. Model abstraction is the methodology for reducing th...
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.
Sun, Yuanyuan; Gao, Bin; Bradford, Scott A; Wu, Lei; Chen, Hao; Shi, Xiaoqing; Wu, Jichun
2015-01-01
Accurately predicting the fate and transport of graphene oxide (GO) in porous media is critical to assess its environmental impact. In this work, sand column experiments were conducted to determine the effect of input concentration and grain size on transport, retention, and size perturbation of GO in saturated porous media. The mobility of GO in the sand columns reduced with decreasing grain size and almost all GO were retained in fine sand columns for all of the tested conditions. This result can be explained with colloid filtration and XDLVO theories. Input concentration also influenced the retention and transport of GO in the sand columns because of the 'blocking' mechanism that reduces the particle retention rate. After passing through the column, average GO sizes increased dramatically. In addition, the sizes of GO retained in the sand also increased with travel distance. These results suggested that transport through the porous media induced GO aggregation. A mathematical model based on the advection-dispersion equation coupled with the second-order kinetics to reflect the blocking effect simulated the experimental data well. PMID:25462714
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.
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.
Models for Turbulent Transport Processes.
ERIC Educational Resources Information Center
Hill, James C.
1979-01-01
Since the statistical theories of turbulence that have developed over the last twenty or thirty years are too abstract and unreliable to be of much use to chemical engineers, this paper introduces the techniques of single point models and suggests some areas of needed research. (BB)
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
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.
Dispersive processes in models of regional radionuclide migration. Technical memorandum
Evenson, D.E.; Dettinger, M.D.
1980-05-01
Three broad areas of concern in the development of aquifer scale transport models will be local scale diffusion and dispersion processes, regional scale dispersion processes, and numerical problems associated with the advection-dispersion equation. Local scale dispersion processes are fairly well understood and accessible to observation. These processes will generally be dominated in large scale systems by regional processes, or macro-dispersion. Macro-dispersion is primarily the result of large scale heterogeneities in aquifer properties. In addition, the effects of many modeling approximations are often included in the process. Because difficulties arise in parameterization of this large scale phenomenon, parameterization should be based on field measurements made at the same scale as the transport process of interest or else partially circumvented through the application of a probabilistic advection model. Other problems associated with numerical transport models include difficulties with conservation of mass, stability, numerical dissipation, overshoot, flexibility, and efficiency. We recommend the random-walk model formulation for Lawrence Livermore Laboratory's purposes as the most flexible, accurate and relatively efficient modeling approach that overcomes these difficulties.
NASA Astrophysics Data System (ADS)
Swanson, R. D.; Binley, A.; Keating, K.; Haggerty, R.; Day-Lewis, F. D.; Singha, K.
2012-12-01
The advection-dispersion equation cannot describe non-Fickian solute transport in saturated porous media and often fails to match breakthrough curve (BTC) history. The multirate mass transfer (MRMT) model partitions the total porosity into immobile and mobile domains with a distribution of exchange rates between the two domains; consequently, the MRMT model produces a better fit to BTCs. However, direct experimental support for the MRMT model parameters remains elusive and model parameters are often estimated a posteriori by an optimization procedure. Complex and direct-current electrical resistivity methods have been used to monitor non-Fickian solute transport in groundwater, but the electrical response has yet to be interpreted within a multirate framework. Here, we investigate electrical geophysical methods to improve our characterization of MRMT parameters. We explore the electrical response in two separate steps: (1) we simulate the direct current electrical response within a multirate framework in order to estimate, from temporal moments, an effective, single rate of mass transfer, and; (2) we develop an empirical link between length scales of multirate mass transfer and length scales of relaxation time distributions measured from complex resistivity at the laboratory scale for the zeolite clinoptilolite which has previously demonstrated MRMT behavior. We use nuclear magnetic resonance measurements of the zeolite to estimate the mobile and immobile porosity of the sample. This study demonstrates our approach at the laboratory scale and offers future perspectives for field investigations.
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.
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
DAC 22 High Speed Civil Transport Model
NASA Technical Reports Server (NTRS)
1992-01-01
Between tests, NASA research engineer Dave Hahne inspects a tenth-scale model of a supersonic transport model in the 30- by 60-Foot Tunnel at NASA Langley Research Center, Hampton, Virginia. The model is being used in support of NASA's High-Speed Research (HSR) program. Langley researchers are applying advance aerodynamic design methods to develop a wing leading-edge flap system which significantly improves low-speed fuel efficiency and reduces noise generated during takeoff operation. Langley is NASA's lead center for the agency's HSR program, aimed at developing technology to help U.S. industry compete in the rapidly expanding trans-oceanic transport market. A U.S. high-speed civil transport is expected to fly in about the year 2010. As envisioned, it would fly 300 passengers across the Pacific in about four hours at Mach 2.4 (approximately 1,600 mph/1950 kph) for a modest increase over business class fares.
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.
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.
NASA Astrophysics Data System (ADS)
Kourgialas, N. N.; Karatzas, G. P.
2013-10-01
A modelling system for the estimation of flash flood flow characteristics and sediment transport is developed in this study. The system comprises of three components: (a) a modelling 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 modelling is the Manning's coefficient, an indicator of the channel resistance which is directly depended on riparian vegetation changes. Riparian vegetation 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 modelling system is used to evaluate and illustrate the flood hazard for different cutting riparian vegetation 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, an optimal 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.
Modeling colloid transport for performance assessment.
Contardi, J S; Turner, D R; Ahn, T M
2001-02-01
The natural system is expected to contribute to isolation at the proposed high-level nuclear waste (HLW) geologic repository at Yucca Mountain, NV (YM). In developing performance assessment (PA) computer models to simulate long-term behavior at YM, colloidal transport of radionuclides has been proposed as a critical factor because of the possible reduced interaction with the geologic media. Site-specific information on the chemistry and natural colloid concentration of saturated zone groundwaters in the vicinity of YM is combined with a surface complexation sorption model to evaluate the impact of natural colloids on calculated retardation factors (RF) for several radioelements of concern in PA. Inclusion of colloids into the conceptual model can reduce the calculated effective retardation significantly. Strongly sorbed radionuclides such as americium and thorium are most affected by pseudocolloid formation and transport, with a potential reduction in RF of several orders of magnitude. Radioelements that are less strongly sorbed under YM conditions, such as uranium and neptunium, are not affected significantly by colloid transport, and transport of plutonium in the valence state is only moderately enhanced. Model results showed no increase in the peak mean annual total effective dose equivalent (TEDE) within a compliance period of 10,000 years, although this is strongly dependent on container life in the base case scenario. At longer times, simulated container failures increase and the TEDE from the colloidal models increased by a factor of 60 from the base case. By using mechanistic models and sensitivity analyses to determine what parameters and transport processes affect the TEDE, colloidal transport in future versions of the TPA code can be represented more accurately. PMID:11288586
Rood, A.S.
1993-06-01
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 I and Track II assessment of CERCLA (Comprehensive Environmental Response, Compensation and Liability Act) sites identified as low probability hazard at the Idaho National Engineering Laboratory (DOE, 1992). The code calculates the limiting soil concentration such that, after leaching and transport to the aquifer, 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 in groundwater. In Version 2.0, GWSCREEN has incorporated an additional source model to calculate the impacts to groundwater resulting from the release to percolation ponds. In addition, transport of radioactive progeny has also been incorporated. GWSCREEN has shown comparable results when compared against other codes using similar algorithms and techniques. This code was designed for assessment and screening of the groundwater pathway when field data is limited. It was not intended to be a predictive tool.
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.
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
Model for assessing bronchial mucus transport
Agnew, J.E.; Bateman, J.R.M.; Pavia, D.; Clarke, S.W.
1984-02-01
The authors propose a scheme for the assessment of regional mucus transport using inhaled Tc-99m aerosol particles and quantitative analysis of serial gamma-camera images. The model treats input to inner and intermediate lung regions as the total of initial deposition there plus subsequent transport into these regions from more peripheral airways. It allows for interregional differences in the proportion of particles deposited on the mucus-bearing conducting airways, and does not require a gamma image 24 hr after particle inhalation. Instead, distribution of particles reaching the respiratory bronchioles or alveoli is determined from a Kr-81m ventilation image, while the total amount of such deposition is obtained from 24-hr Tc-99m retention measured with a sensitive counter system. The model is applicable to transport by mucociliary action or by cough, and has been tested in ten normal and ten asthmatic subjects.
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.
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.
Modeling Facilitated Contaminant Transport by Mobile Bacteria
NASA Astrophysics Data System (ADS)
Corapcioglu, M. Yavuz; Kim, Seunghyun
1995-01-01
Introduction of exogenous biocolloids such as genetically engineered bacteria in a bioremediation operation can enhance the transport of contaminants in groundwater by reducing the retardation effects. Because of their colloidal size and favorable surface conditions, bacteria are efficient contaminant carriers. In cases where contaminants have a low mobility in porous media because of their high partition with solid matrix, facilitated contaminant transport by mobile bacteria can create high contaminant fluxes. When metabolically active mobile bacteria are present in a subsurface environment, the system can be treated as consisting of three phases: water phase, bacterial phase, and stationary solid matrix phase. In this work a mathematical model based on mass balance equations is developed to describe the facilitated transport and fate of a contaminant and bacteria in a porous medium. Bacterial partition between the bulk solution and the stationary solid matrix and contaminant partition among three phases are represented by expressions in terms of measurable quantities. Solutions were obtained to provide estimates of contaminant and bacterial concentrations. A dimensional analysis of the transport model was utilized to estimate model parameters from the experimental data and to assess the effect of several parameters on model behavior. The model results matched favorably with experimental data of Jenkins and Lion (1993). The presence of mobile bacteria enhances the contaminant transport. However, bacterial consumption of the contaminant, which serves as a bacterial nutrient, can attenuate the contaminant mobility. The work presented in this paper is the first three-phase model to include the effects of substrate metabolism on the fate of groundwater contaminants.
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
MODEL OF VIRUS TRANSPORT IN UNSATURATED SOIL
As a result of the recently-proposed mandatory ground-water disinfection requirements to inactivate viruses in potable water supplies, there has been increasing interest in virus fate and transport in the subsurface. everal models have been developed to predict the fate of viruse...
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
SEWAGE SLUDGE PATHOGEN TRANSPORT MODEL PROJECT
The sewage sludge pathogen transport model predicts the number of Salmonella, Ascaris, and polioviruses which might be expected to occur at various points in the environment along 13 defined pathways. These pathways describe the use of dried or liquid, raw or anaerobically digest...
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
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.
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.
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
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
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.
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
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.
DIVIMP Modeling of Impurity Transport in EAST
NASA Astrophysics Data System (ADS)
Wang, Fuqiong; Chen, Yiping; Hu, Liqun
2014-07-01
Simulations of carbon impurity transport in SOL/divertor plasmas with Ohmic heating on EAST tokamak were performed using the two-dimensional (2D) Monte Carlo impurity transport code DIVIMP. The background plasmas for DIVIMP simulations were externally taken from B2.5/Eirene calculation. Besides the basic output of DIVIMP, the 2D density distributions of the carbon impurity with different ionization states and neutral carbon atoms were obtained, the 2D distributions of CII and CIII emissivities from C+1 and C+2 radiation respectively were also calculated. Comparison between the measured and calculated CIII emissivities showed favorable agreement, indicating that the impurity physics transport models, as implemented in the DIVIMP code, are suitable for the EAST tokamak plasma condition.
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.
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.
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.
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.
Numerical modeling of transport barrier formation
Tokar, Mikhail Z.
2010-04-01
In diverse media the characteristics of mass and heat transfer may undergo spontaneous and abrupt changes in time and space. This can lead to the formation of regions with strongly reduced transport, so called transport barriers (TB). The presence of interfaces between regions with qualitatively and quantitatively different transport characteristics impose severe requirements to methods and numerical schemes used by solving of transport equations. In particular the assumptions made in standard methods about the solution behavior by representing its derivatives fail in points where the transport changes abruptly. The situation is complicated further by the fact that neither the formation time nor the positions of interfaces are known a priori. A numerical approach, operating reliably under such conditions, is proposed. It is based on the introduction of a new dependent variable related to the variation after one time step of the original one integrated over the volume. In the vicinity of any grid knot the resulting differential equation is approximated by a second order ordinary differential equation with constant coefficients. Exact analytical solutions of these equations are conjugated between knots by demanding the continuity of the total solution and its first derivative. As an example the heat transfer in media with heat conductivity decreasing abruptly when the temperature e-folding length exceeds a critical value is considered. The formation of TB both at a heating power above the critical level and caused with radiation energy losses non-linearly dependent on the temperature is modeled.
NASA Astrophysics Data System (ADS)
Mallén, G.; Maloszewski, P.; Flynn, R.; Rossi, P.; Engel, M.; Seiler, K.-P.
2005-05-01
The bacteria Escherichia coli and Pseudomonas putida, and the bacteriophage virus H40/1 are examined both for their transport behaviour relative to inert solute tracers and for their modelability under natural flow conditions in a gravel aquifer. The microbes are attenuated in the following sequence: H40/1≥ P. putida≫ E. coli. The latter is desorbed almost completely within a few days. Breakthrough and recovery curves of the simultaneously injected non-reactive tracers are simulated with the 2D and 1D dispersion equation, in order to ascertain longitudinal dispersivity ( αL) and mean flow time ( T0). Mathematical modelling is difficult due to the aquifer heterogeneity, which results in preferential flow paths between injection and observation wells. Therefore, any attempt of fitting the dispersion model (DM) to the entire inert-tracer breakthrough curve (BTC) fails. Adequate fitting of the model to measured data only succeeds using a DM consisting of a superposition of several BTCs, each representing another set of flow paths. This gives rise to a multimodal, rather than a Gaussian groundwater velocity distribution. Only hydraulic parameters derived from the fastest partial curve, which is fitted to the rising part of the Uranine BTC, are suitable to model microbial breakthroughs. The hydraulic parameters found using 2D and 1D models were nearly identical. Their values were put into an analytical solution of 1D advective-dispersive transport combined with two-site reaction model introduced by Cameron and Klute [Cameron, D.R., Klute, A., 1977. Convective-dispersive solute transport with a combined equilibrium and kinetic adsorption model. Water Resour. Res. 13, 183-189], in order to identify reactive transport parameters (sorption/desorption) and attenuation mechanisms for the microbes migration. This shows that the microbes are almost entirely transported through preferential flow paths, which are represented by the first partial curve. Inert tracers, however
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. PMID:27182791
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.
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.
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.
Evaluating Conceptual Site Models with Multicomponent Reactive Transport Modeling
NASA Astrophysics Data System (ADS)
Dai, Z.; Heffner, D.; Price, V.; Temples, T. J.; Nicholson, T. J.
2005-05-01
Modeling ground-water flow and multicomponent reactive chemical transport is a useful approach for testing conceptual site models and assessing the design of monitoring networks. A graded approach with three conceptual site models is presented here with a field case of tetrachloroethene (PCE) transport and biodegradation near Charleston, SC. The first model assumed a one-layer homogeneous aquifer structure with semi-infinite boundary conditions, in which an analytical solution of the reactive solute transport can be obtained with BIOCHLOR (Aziz et al., 1999). Due to the over-simplification of the aquifer structure, this simulation cannot reproduce the monitoring data. In the second approach we used GMS to develop the conceptual site model, a layer-cake multi-aquifer system, and applied a numerical module (MODFLOW and RT3D within GMS) to solve the flow and reactive transport problem. The results were better than the first approach but still did not fit the plume well because the geological structures were still inadequately defined. In the third approach we developed a complex conceptual site model by interpreting log and seismic survey data with Petra and PetraSeis. We detected a major channel and a younger channel, through the PCE source area. These channels control the local ground-water flow direction and provide a preferential chemical transport pathway. Results using the third conceptual site model agree well with the monitoring concentration data. This study confirms that the bias and uncertainty from inadequate conceptual models are much larger than those introduced from an inadequate choice of model parameter values (Neuman and Wierenga, 2003; Meyer et al., 2004). Numerical modeling in this case provides key insight into the hydrogeology and geochemistry of the field site for predicting contaminant transport in the future. Finally, critical monitoring points and performance indicator parameters are selected for future monitoring to confirm system
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
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.
Modelling sediment clasts transport during landscape evolution
NASA Astrophysics Data System (ADS)
Carretier, S.; Martinod, P.; Reich, M.; Godderis, Y.
2015-10-01
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, detrial zircons, 10Be in gravel, magnetic tracers, etc.). 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.
Niibori, Y.; Tochiyama, O.; Chida, T.
1997-12-31
The authors have investigated the characteristic permeability on the basis of some probability density functions of permeability, applying the Monte Carlo method and FEM. It was found that its value does not depend on type of probability density function of permeability, but on the arithmetic mean, the standard deviation and the skewness of permeability. This paper describes the use of the stochastic values of permeability for estimating the rate of radioactivity release to the accessible environment, applying the advection-dispersion model to two-dimensional, heterogeneous media. When a discrete probability density function (referred to as the Bernoulli trials) and the lognormal distribution have common values for the arithmetic mean, the standard deviation and the skewness of permeability, the calculated transport rates (described as the pseudo impulse responses) show good agreements for Peclet number around 10 and the dimensionless standard deviation around 1. Further, it is found that the transport rates apparently depends not only on the arithmetic mean and the standard deviation, but also on the skewness of permeability. When the value of skewness does not follow the lognormal distribution which has only two independent parameters (the mean and the standard deviation), the authors can replicate the three moments estimated from an observed distribution of permeability, by using the Bernoulli trials having three independent parameters.
Aeolian sand transport: a wind tunnel model
NASA Astrophysics Data System (ADS)
Dong, Zhibao; Liu, Xiaoping; Wang, Hongtao; Wang, Xunming
2003-09-01
Wind sand transport is an important geological process on earth and some other planets. Formulating the wind sand transport model has been of continuing significance. Majority of the existing models relate sand transport rate to the wind shear velocity based on dynamic analysis. However, the wind shear velocity readapted to blown sand is difficult to determine from the measured wind profiles when sand movement occurs, especially at high wind velocity. Moreover, the effect of grain size on sand transport is open to argument. Detailed wind tunnel tests were carried out with respect to the threshold velocity, threshold shear velocity, and transport rate of differently sized, loose dry sand at different wind velocities to reformulate the transport model. The results suggest that the relationship between threshold shear velocity and grain size basically follow the Bagnold-type equation for the grain size d>0.1 mm. However, the threshold coefficient A in the equation is not constant as suggested by Bagnold, but decreases with the particle Reynolds number. The threshold velocity at the centerline height of the wind tunnel proved to be directly proportional to the square root of grain diameter. Attempts have been made to relate sand transport rate to both the wind velocity and shear velocity readapted to the blown sand movement. The reformulated transport model for loose dry sand follows the modified O'Brien-Rindlaub-type equation: Q= f1( d)(1- Ru) 2( ρ/ g) V3, or the modified Bagnold-type equation: Q= f2( d)(1- Rt) 0.25( ρ/ g) U*3. Where Q is the sand transport rate, the sand flux per unit time and per unit width, in kg m -1 s -1; ρ is the air density, 1.25 kg m -3; g is the acceleration due to gravity, 9.81 m s -2; Ru= Vt/ V; Rt= U*t/ U*; V is the wind velocity at the centerline of the wind tunnel, in m s -1; Vt is the threshold velocity measured at the same height as V, in m s -1; U* is the shear velocity with saltating flux, in m s -1; U*t is threshold shear
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
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...
MODELING TRANSPORT BY CONVECTIVE CLOUDS FOR REGIONAL AIR POLLUTION MODELS
A model is developed to account for regional scale vertical transport of pollutants from the mixed layer to the overlying free troposphere by an ensemble of non-precipitating cumulus convective clouds. The model determines acceptable cloud classes for given atmospheric state repr...
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
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.
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
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.
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.
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.
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 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.
NASA Astrophysics Data System (ADS)
Gimmi, T.; Waber, H. N.; Gautschi, A.; Rübel, A.
2007-04-01
In order to characterize the large-scale transport properties of the Opalinus Clay formation, the pore water isotope composition (δ18O and δ2H) was determined on samples from the deep borehole Benken (northeastern Switzerland) across Jurassic argillaceous rocks. The sequence of claystones and marls, delimited by two aquifers, is located at depth from about 400 to 700 m and exhibits very low hydraulic conductivities (below 10-13 m s-1). The isotope data of the pore water were obtained from core samples by diffusive vapor equilibration, vacuum distillation, and squeezing. Compared with the other methods, vacuum distillation led to too low values. To evaluate the large-scale transport properties of the formation, we performed a series of advective-dispersive model calculations and compared them with the experimental data. In accordance with the hydrogeological history, we varied initial and boundary conditions as well as model parameters. The main results can be summarized as follows: (1) Molecular diffusion to the underlying aquifer can explain the general features of the isotope profiles, (2) no signatures of advective flow could be detected, (3) the evolution time is of the order of 0.5-1 Ma (relying on laboratory diffusion coefficients) with a possible range of about 0.2-2 Ma, which is geologically plausible, and (4) parameters measured on small scales (centimeters or meters and months) are also plausible at the formation scale (tens of meters and millions of years) for the sediments investigated.
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
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
GUIDELINES FOR FIELD TESTING AQUATIC FATE AND TRANSPORT MODELS
This guidance has been developed for those attempting to field validate aquatic fate and transport models. Included are discussions of the major steps in validating models and sections on the individual fate and transport processes: biodegradation, oxidation, hydrolysis, photolys...
MULTIMEDIA CONTAMINANT FATE, TRANSPORT, AND EXPOSURE MODEL (MMSOILS)
The Multimedia Contaminant Fate, Transport, and Exposure Model (MMSOILS) estimates the human exposure and health risk associated with releases of contamination from hazardous waste sites. The methodology consists of a multimedia model that addresses the transport of a chemical in...
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.
Niibori, Y.; Tochiyama, O.; Chida, T.
1999-07-01
To estimate the transport rate of radionuclides in the geosphere, one must consider the spatial variability of permeability. However, the borehole data of permeability are limited and one can not determine the type of probability density function, though the measurement data reflect the most significant hydraulic properties about geologic media including innumerable cracks or fast flow paths. While the recent models describing radioactive nuclide transport in near/far-field have assumed a certain probability density function (typically a lognormal distribution) as a permeability distribution, one cannot always obtain sufficient measurement data to define the function. However, the available data of permeability at give one the moments such as the arithmetic mean, the standard deviation and the skewness for the distribution. The purpose of this paper is to get an understanding of the general relationship between the average mass transport rates and the moments. Using various types of probability density functions and pseudo random-numbers, hypothetical permeability distributions are generated. With these distributions, this paper obtains the average transport rates described as the numerical impulse-response based on the advection-dispersion model for a two-dimensional region. The calculated results show that, for the dimensionless standard deviation up to around 1, the three moments are enough to characterize the permeability distribution for the purposes of the nuclide transport prediction. In this work, for five specified probability density functions, the upper and lower bounds of skewness are derived as a function of the dimensionless arithmetic mean and standard deviation. The obtained upper and lower bounds explicitly show that the Bernoulli trials (a discrete probability density function) yield the widest range in the skewness against the standard deviation. since the response has lower peak and longer tail as the skewness goes to the lower bound value, the
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.
Discrete element modelling of bed load transport
NASA Astrophysics Data System (ADS)
Maurin, Raphael; Chareyre, Bruno; Chauchat, Julien; Frey, Philippe
2013-04-01
Discrete element method (DEM) is a numerical method to simulate an assembly of particles, which has been widely used in mechanics (soil, rock) and granular physics. DEM consists in considering undeformable particles and modelling the intergranular interactions with simple laws (e.g. linear elastic and Coulomb friction law). The expression of the equation of motion on each particle considering the nearest neighbor interactions allows then to solve the dynamical behavior of the system explicitely. Since its introduction more than thirty years ago, this type of model has proven its ability to well describe the behavior of granular media in several different situations, from quasi-static system to flow of granular media. Bedload transport in streams is characterized by particle transport restricted to the interface between fluid flow and immerged granular media, where particles are rolling, sliding or in saltation over the bed. This situation corresponds to the larger particles transported on the bed in stream channels and has a great influence on geomorphology. Physical mechanisms and processes ruling bedload transport and more generally coarse-particle/fluid systems are poorly known. This is partly due to the small attention given to the role of granular interactions. Starting from these considerations, we used DEM to reproduce experiments carried out with spherical glass beads in an experimental steep and narrow flume. This was done in order to focus on granular interactions and to have access to parameters not available in the experiment. DEM open-source code Yade was coupled with a simplified fluid model, taking into account the different hydrodynamical interactions (buoyancy, drag, lift...) experienced by the particles. Numerical results obtained from the simulation are compared with an experimental data set established previously at the laboratory. It consists in monodisperse and bidisperse mixtures of coarse spherical glass beads entrained by a shallow
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.
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.
Modeling Tokamak Transport with Neural-Network Based Models
NASA Astrophysics Data System (ADS)
Meneghini, O.; Luna, C.; Penna, J.; Smith, S. P.; Lao, L. L.
2014-10-01
This work uses neural networks (NNs) as a means to extract information from the massive volume of aggregated data that are available either from experiments or from simulation databases, and distill an accurate transport model for the heat, particle, and momentum transport fluxes as a function of local dimensionless plasma parameters. The resulting model has been benchmarked with over 4000 DIII-D plasmas in different regimes, and it is able to capture the experimental behavior inside of ρ < 0 . 95 with average error <20% for all transport channels. The NN model was embedded into the ONETWO transport code and is now being used to develop time-dependent scenarios in support of DIII-D operations. The simulated temperature, density and rotation profiles closely match the experimental measurements, and a stiff response of the heat fluxes has been observed in the model for increasing source power. The numerical efficiency of the NN approach makes it ideal for real time plasma control and scenario preparation for current experiments and for ITER. Work supported in part by the US DOE under DE-FG02-95ER54309 and DE-FC02-04ER54698.
Modeling diffusion and adsorption in compacted bentonite: a critical review.
Bourg, Ian C; Bourg, Alain C M; Sposito, Garrison
2003-03-01
The current way of describing diffusive transport through compacted clays is a simple diffusion model coupled to a linear adsorption coefficient (K(d)). To fit the observed results of cation diffusion, this model is usually extended with an adjustable "surface diffusion" coefficient. Description of the negative adsorption of anions calls for a further adjustment through the use of an "effective porosity". The final model thus includes many fitting parameters. This is inconvenient where predictive modeling is called for (e.g., for waste confinement using compacted clay liners). The diffusion/adsorption models in current use have been derived from the common hydrogeological equation of advection/dispersion/adsorption. However, certain simplifications were also borrowed without questioning their applicability to the case of compacted clays. Among these simplifications, the assumption that the volume of the adsorbed phase is negligible should be discussed. We propose a modified diffusion/adsorption model that accounts for the volume of the adsorbed phase. It suggests that diffusion through highly compacted clay takes place through the interlayers (i.e., in the adsorbed phase). Quantitative prediction of the diffusive flux will necessitate more detailed descriptions of surface reactivity and of the mobility of interlayer species. PMID:12598111
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.
Incorporating transient storage in conjunctive stream-aquifer modeling
NASA Astrophysics Data System (ADS)
Lin, Yi-Chang; Medina, Miguel A.
2003-09-01
There has been growing interest in incorporating the transient storage effect into modeling solute transport in streams. In particular, for a smaller mountain stream where flow is fast and the flow field is irregular (a favorable environment to induce dead zones along the stream), long tails are normally observed in the stream tracer data, and adding transient storage terms in the advection-dispersion transport equation can result in more accurate simulation. While previous studies on transient storage modeling account for temporary, localized exchange between the stream and the shallow groundwater in the hyporheic zone, larger-scale exchange with the groundwater in the underlying aquifer has rarely been included or properly coupled to surface water modeling. In this paper, we complement previous modeling efforts by incorporating the transient storage concept in a conjunctive stream-aquifer model. Three well-documented and widely used USGS models have been coupled to form the core of this conjunctive model: MODFLOW handles the groundwater flow in the aquifer; DAFLOW accurately computes unsteady streamflow by means of the diffusive wave routing technique, as well as stream-aquifer exchange simulated as streambed leakage; and MOC3D computes solute transport in the groundwater zone. In addition, an explicit finite difference package was developed to incorporate the one-dimensional transient storage equations for solute transport in streams. The quadratic upstream interpolation (QUICK) algorithm is employed to improve the accuracy of spatial differencing. An adaptive stepsize control algorithm for the Runge-Kutta method is incorporated to increase overall model efficiency. Results show that the conjunctive stream-aquifer model with transient storage can handle well the bank storage effect under a flooding event. When it is applied over a stream network, the results also show that the stream-aquifer interaction acts as a strong source or sink along the stream and is too
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
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
Modeling the quasistatic energy transport between nanoparticles.
Panasyuk, George Y; Yerkes, Kirk L
2015-12-01
We consider phononic energy transport between nanoparticles mediated by a quantum particle. The nanoparticles are considered as thermal reservoirs described by ensembles of finite numbers of harmonic oscillators within the Drude-Ullersma model having, in general, unequal mode spacings Δ(1) and Δ(2), which amount to different numbers of atoms in the nanoparticles. The quasistatic energy transport between the nanoparticles on the time scale t∼1/Δ(1,2) is investigated using the generalized quantum Langevin equation. We find that double degeneracy of system's eigenfrequencies, which occurs in the case of identical nanoparticles, is removed when the mode spacings become unequal. The equations describing the dynamics of the averaged eigenmode energies are derived and solved, and the resulting expression for the energy current between the nanoparticles is obtained and explored. Unlike the case when the thermodynamic limit is assumed resulting in time-independent energy current, finite-size effects result in temporal behavior of the energy current that evinces reversibility features combined with decay and possesses peculiarities at time moments t=2πn/Δ(1)+2πm/Δ(2) for non-negative integers n and m. When Δ(1,2)→0, an expression for the heat current obtained previously under assumption of the thermodynamic limit is reproduced. The energy current between two platinum nanoparticles mediated by a carbon oxide molecule is considered as an application of the developed model. PMID:26764663
Modeling photon transport in transabdominal fetal oximetry
NASA Astrophysics Data System (ADS)
Jacques, Steven L.; Ramanujam, Nirmala; Vishnoi, Gargi; Choe, Regine; Chance, Britton
2000-07-01
The possibility of optical oximetry of the blood in the fetal brain measured across the maternal abdomen just prior to birth is under investigated. Such measurements could detect fetal distress prior to birth and aid in the clinical decision regarding Cesarean section. This paper uses a perturbation method to model photon transport through a 8- cm-diam fetal brain located at a constant 2.5 cm below a curved maternal abdominal surface with an air/tissue boundary. In the simulation, a near-infrared light source delivers light to the abdomen and a detector is positioned up to 10 cm from the source along the arc of the abdominal surface. The light transport [W/cm2 fluence rate per W incident power] collected at the 10 cm position is Tm equals 2.2 X 10-6 cm-2 if the fetal brain has the same optical properties as the mother and Tf equals 1.0 X 10MIN6 cm-2 for an optically perturbing fetal brain with typical brain optical properties. The perturbation P equals (Tf - Tm)/Tm is -53% due to the fetal brain. The model illustrates the challenge and feasibility of transabdominal oximetry of the fetal brain.
Modeling of Carbon Impurity Anomalous Transport
NASA Astrophysics Data System (ADS)
Stamm, Roland; Voitsekhovitch, Irina; Benkadda, Sadri; Beyer, Peter; Koubiti, Mohamed; Marandet, Yannick; Godbert-Mouret, Laurence; Bateman, Glenn; Kritz, Arnold; Pankin, Andre
2001-10-01
An improvement of plasma confinement by impurity seeding has been observed on different Tokamak. The understanding of the physics of the impurity transport is an important step towards the control of the plasma confinement in such regimes. Different physical mechanisms of the anomalous transport of carbon impurity and their impact on the evolution of the scenario of a tokamak discharge are analyzed in this work. This is done by using a self-consistent modeling of thermal electron and ion energy, and main ion and carbon impurity content with the multi-mode model taking into account the contributions from different types of plasma instabilities [1]. This study has been performed for the medium size tokamak with a central heating of the electron and ion species, and with both central (NBI) and wall particle source. The L-mode scenario and the scenario with an improved particle and energy confinement due to the reversed q-profile has been analyzed and the influence of the carbon impurity on the plasma evolution has been investigated by varying the starting time and the magnitude of the carbon influx. The effect of the main ion dilution on the growth rate as well as the effect of radiative cooling at the plasma edge on the power balance are analyzed under different conditions. 1. Bateman G., et al., Phys. Plasmas, 5 (1998) 1793
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.
A framework for modeling rail transport vulnerability
Peterson, Steven K; Church, Richard L.
2008-01-01
Railroads represent one of the most efficient methods of long-haul transport for bulk commodities, from coal to agricultural products. Over the past fifty years, the rail network has contracted while tonnage has increased. Service, geographically, has been abandoned along short haul routes and increased along major long haul routes, resulting in a network that is more streamlined. The current rail network may be very vulnerable to disruptions, like the failure of a trestle. This paper proposes a framework to model rail network vulnerability and gives an application of this modeling framework in analyzing rail network vulnerability for the State of Washington. It concludes with a number of policy related issues that need to be addressed in order to identify, plan, and mitigate the risks associated with the sudden loss of a bridge or trestle.
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
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.
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.
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.
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 ...
IDENTIFICATION AND EVALUATION OF FUNDAMENTAL TRANSPORT AND TRANSFORMATION PROCESS MODELS
Chemical fate models require explicit algorithms for computing the effects of transformation and transport processes on the spatial and temporal distribution of chemical concentrations. Transport processes in aquatic systems are driven by physical characteristics on the system an...
Heterogeneous Chemistry in Global Chemistry Transport Models
NASA Astrophysics Data System (ADS)
Stadtler, Scarlet; Simpson, David; Schultz, Martin; Bott, Andreas
2016-04-01
The impact of six tropospheric heterogeneous reactions on ozone and nitrogen species was studied using two chemical transport models EMEP MSC-W and ECHAM6-HAMMOZ. Since heterogeneous reactions depend on reactant concentrations (in this study these are N_2O_5, NO_3, NO_2, O_3, HNO_3, HO_2) and aerosol surface area S_a, the modeled surface area of both models was compared to a satellite product retrieving the surface area. This comparison shows a good agreement in global pattern and especially the capability of both models to capture the extreme aerosol loadings in East Asia. Further, the impact of the heterogeneous reactions was evaluated by the simulation of a reference run containing all heterogeneous reactions and several sensitivity runs. One reaction was turned off in each sensitivity run to compare it with the reference run. As previously shown, the analysis of the sensitivity runs shows that the globally most important heterogeneous reaction is the one of N_2O_5. Nevertheless, NO_2, NO_3, HNO3 and HO2 heterogeneous reactions gain relevance particular in East China due to presence of high NOx concentrations and high Sa in the same region. The heterogeneous reaction of O3 itself on dust is compared to the other heterogeneous reactions of minor relevance. Evaluation of the models with northern hemispheric ozone surface observations yields a better agreement of the models with observations when the heterogeneous reactions are incorporated. Impacts of emission changes on the importance of the heterogeneous chemistry will be discussed.
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.
The transport exponent in percolation models with additional loops
NASA Astrophysics Data System (ADS)
Babalievski, F.
1994-10-01
Several percolation models with additional loops were studied. The transport exponents for these models were estimated numerically by means of a transfer-matrix approach. It was found that the transport exponent has a drastically changed value for some of the models. This result supports some previous numerical studies on the vibrational properties of similar models (with additional loops).
MODELLING SEDIMENT TRANSPORT FOR THE LAKE MICHIGAN MASS BALANCE PROJECT
A sediment transport model is one component of the overall ensemble of models being developed for the Lake Michigan Mass Balance. The SEDZL model is being applied to simulate the fine-grained sediment transport in Lake Michigan for the 1982-1983 and 1994-1995 periods. Model perf...
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.
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
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
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.
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.
Physically based modeling in catchment hydrology at 50: Survey and outlook
NASA Astrophysics Data System (ADS)
Paniconi, Claudio; Putti, Mario
2015-09-01
Integrated, process-based numerical models in hydrology are rapidly evolving, spurred by novel theories in mathematical physics, advances in computational methods, insights from laboratory and field experiments, and the need to better understand and predict the potential impacts of population, land use, and climate change on our water resources. At the catchment scale, these simulation models are commonly based on conservation principles for surface and subsurface water flow and solute transport (e.g., the Richards, shallow water, and advection-dispersion equations), and they require robust numerical techniques for their resolution. Traditional (and still open) challenges in developing reliable and efficient models are associated with heterogeneity and variability in parameters and state variables; nonlinearities and scale effects in process dynamics; and complex or poorly known boundary conditions and initial system states. As catchment modeling enters a highly interdisciplinary era, new challenges arise from the need to maintain physical and numerical consistency in the description of multiple processes that interact over a range of scales and across different compartments of an overall system. This paper first gives an historical overview (past 50 years) of some of the key developments in physically based hydrological modeling, emphasizing how the interplay between theory, experiments, and modeling has contributed to advancing the state of the art. The second part of the paper examines some outstanding problems in integrated catchment modeling from the perspective of recent developments in mathematical and computational science.
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.
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
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
PLUME FORMATION, TRANSPORT AND MODELING, PRESENTED IN RENO, NEVADA
This presentation presents information on plume formation, transport and modeling. The outline for the presentation is: conceptualization of hydrocarbon releases; factors affecting plume length and concentration; modeling considerations; and uncertainty in model calculations.
NASA Astrophysics Data System (ADS)
Matanga, G. B.; Nelson, K. E.; Sudicky, E.; Therrien, R.; Panday, S.; McLaren, R.; Demarco, D.; Gessford, L.
2004-12-01
A distributed, physically based and fully-coupled surface/subsurface numerical model, HydroSphere, has recently been developed for watershed analysis of hydrologic and water quality processes. It accounts for flow and transport in lateral two-dimensional surface water, one-dimensional tile drains and three-dimensional variably-saturated subsurface water. One-, two- and three-dimensional forms of the advection-dispersion equation are used to describe solute transport in the tile drains, surface water and subsurface water, respectively. Full integration of the surface, tile-drain and subsurface water regimes is achieved by assembling and solving one system of discrete algebraic equations, such that surface flow rates and water depths, tile-drain flow rates and water depths, subsurface pressure heads, saturations and velocities, as well as water fluxes between continua, are determined simultaneously. Likewise, discrete advective-dispersive transport equations for the various continua are solved simultaneously to obtain the solute concentrations in the surface, tile-drain and subsurface systems. One of the major issues calling for capabilities of surface/subsurface water interactions, water quality and erosion/sedimentation is the optimal management of water supply for fish and agricultural irrigation. For example, the USGS has demonstrated that the massive September 2002 fish-kill in the Klamath River Basin was caused by low 2002 streamflows and the resulting high water temperatures. The streams in the Klamath River Basin are fed primarily by ground water. The 2002 streamflows were lower than the flows predicted by Bureau of Reclamation based on the snowpack data alone, neglecting subsurface water data. It is also well-known that erosion/sedimentation processes impair fish habitat by impacting spawning gravel areas and upstream migration to spawning areas. The models currently being applied in the Klamath River Basin and in all Bureau of Reclamation Regions completely
Smith, J T; Bowes, M J; Denison, F H
2006-09-15
This paper evaluates and generalises state-of-the-art approaches for modelling short duration liquid discharges of radionuclides ((3)H, (14)C, (60)Co, (134)Cs, (137)Cs, (65)Zn, (89)Sr, (90)Sr, (125)I, (131)I, (241)Am, isotopes of Pu and U) to rivers. An advection-dispersion model was parameterised and used to predict the concentrations of radionuclides in the river environment, i.e. in river water, river bed sediment and fish (Part II of this paper covers uptake to fish). The coupled transport and bio-uptake model was used to predict the concentrations of radionuclides in the River Thames, UK, and one of its tributaries as a result of hypothetical short duration discharges. A simplified version of this model was developed and presented as "look-up" graphs. The influence of various environmental parameters on model output was evaluated by sensitivity analysis. Time-integrated water and sediment concentrations and maximum sediment concentrations may be predicted for all rivers on the basis of the river volumetric flow rate only. Maximum concentration in water is, however, also dependent on other river characteristics. For this latter case, generalised modelling approaches are tested for use in situations where detailed hydrological and dispersion data are not available. PMID:16678242
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...
NASA Astrophysics Data System (ADS)
Warsta, Lassi; Taskinen, Antti; Koivusalo, Harri; Paasonen-Kivekäs, Maija; Karvonen, Tuomo
2013-08-01
Soil erosion is an important environmental issue in agricultural areas of northern Europe where clayey soils are prevalent. Clayey soils are routinely subsurface drained to accelerate drainage which creates an additional discharge route for suspended sediment. Previously, assessment of the sediment load from clayey fields has been difficult, because process-based models were only able to simulate sediment loads via surface runoff. A new distributed, process-based erosion model was developed and incorporated into the FLUSH modelling system to fulfil this void. The model facilitates simulation of spatially distributed soil erosion on the field surface and sediment loads via surface runoff and subsurface drainflow. Soil erosion on the field surface is simulated with the two-dimensional sediment continuity equation coupled with hydraulic and rain drop splash erosion, sediment settling, and transport capacity processes. Subsurface sediment transport in macropores is described with the three-dimensional advection-dispersion equation. The model was applied to a clayey, subdrained field section (∼3.6 ha) in southern Finland. The results demonstrated the capability of the model to simulate soil erosion and sediment transport in terms of the match between the measured (2669 kg ha-1) and modelled (2196 kg ha-1) sediment loads via surface runoff and the measured (2937 kg ha-1) and modelled (2245 kg ha-1) loads via drainflow during the validation period of 7 months. The model sensitivity analysis pointed out the importance of the flow model parameters in simulation of soil erosion through their control on the division of total runoff into surface runoff and drainflow components. The key parameters in the erosion model were those that affected hydraulic and splash erosion rates. The model application in the experimental field suggested that both hydraulic and splash erosion were the factors behind the sediment losses during the growing season and early autumn, whereas high
Uncertainties of modelling emissions from road transport
NASA Astrophysics Data System (ADS)
Kühlwein, J.; Friedrich, R.
To determine emission data from road transport, complex methods and models are applied. Emission data are characterized by a huge variety of source types as well as a high resolution of the spatial allocation and temporal variation. So far, the uncertainties of such calculated emission data have been largely unknown. As emission data is used to aid policy decisions, the accuracy of the data should be known. So, in the following, the determination of uncertainties of emission data is described. Using the IER emission model for generating regional or national emission data, the uncertainties of model input data and the total errors on different aggregation levels are exemplarily investigated for the pollutants NO x and NMHC in 1994 for the area of West Germany. The results of statistical error analysis carried out for annual emissions on road sections show variation coefficients (68.3% confidence interval) of 15-25%. In addition, systematic errors of common input data sets have been identified especially affecting emissions on motorway sections. The statistical errors of urban emissions with warm engine on town level amount to 35%. Therefore they are considerably higher than the errors outside towns. Error ranges of additional cold start emissions determined so far have been found in the same order. Additional uncertainties of temporally highly resolved (hourly) emission data depend strongly on the daytime, the weekday and the road category. Variation coefficients have been determined in the range between 10 and 70% for light-duty vehicles and between 15 and 100% for heavy-duty vehicles. All total errors determined here have to be regarded as lower limits of the real total errors.
Fan, W; Jiang, X H; Yang, W; Geng, Z; Huo, M X; Liu, Z M; Zhou, H
2015-04-01
The influence of cation composition in mixed Na-Ca electrolyte systems on the transport of graphene oxide particles in saturated porous media was studied. Column experiments were conducted to elucidate the transport behavior of GO by varied molar ratios of Ca2+/Na+ but of constant ionic strength (IS). The results show that retention of GO in sand column is strongly dependent on IS in the presence of Ca2+, featuring serious deposition rates (Rd) at the higher IS of 10 mM. The maximum Rd was 48.22% at 1 mM and 98.53% at 10 mM. However, there was no obvious difference in GO retention in solutions that only contained Na+ when the IS increased from 1 to 10 mM, and the Rd was 35.17% and 38.21% respectively. The molar ratio of Ca2+/Na+ in solution was much more influential in altering the particle retention behavior at the higher IS of 10 mM, compared with little influence at 1 mM. It was supposed that compression of diffuse double layers mainly controlled GO deposition under lower IS, while charge neutrality and metal (Ca2+) bridging played a significant role at the higher IS. A numerical advection-dispersion-retention model considering the combined processes of Langmuirian dynamics blocking and depth-dependent straining was successfully developed to simulate the transport process of GO through the sand column. Derjaguin-Landau-Verwey-Overbeek (DLVO) interaction energy calculations were also performed to better understand the mechanisms of GO mobility. Coupling analysis of breakthrough experiments, DLVO theory and numerical modeling in this work provides insight into the mechanisms of GO transport in saturated porous media and is useful for reliable prediction of nanoparticle penetration through the vadose zone. PMID:25577737
Offline tracer transport modeling with global WRF model data
NASA Astrophysics Data System (ADS)
Belikov, Dmitry; Maksytov, Shamil; Zaripov, Radomir; Bart, Andrey; Starchenko, Alexander
2013-04-01
This work describes the one-way coupling between a global configuration of the Weather Research and Forecasting (WRF) weather prediction model (http://wrf-model.org/) and the National Institute for Environmental Studies (NIES) three-dimensional offline chemical transport model (version NIES-08.1i). The primary motivation for developing this coupled model has been to reduce transport errors in global-scale simulation of greenhouse gases through a more detailed description of the meteorological conditions. We have implemented a global configuration of WRF model (version 3.4.1, ARW core) with 2.5 degree horizontal resolution and 32 vertical levels. The WRF model was driving with NCEP Final Analysis (FNL) reanalysis using combined techniques: FDDA + Cyclic Incremental Correction (like in intermittent data assimilation). Time-averaged mass-coupled horizontal velocities on sigma levels with approach supposed by Nehrkorn et al. (2010) are calculated to drive NIES TM. The NIES TM is designed to simulate natural and anthropogenic synoptic-scale variations in atmospheric constituents at diurnal, seasonal and interannual timescales. The model uses a mass-conservative flux-form formulation that consists of a third-order van Leer advection scheme and a horizontal dry-air mass flux correction. The horizontal latitude-longitude grid is a reduced rectangular grid (i.e., the grid size is doubled several times approaching the poles), with an initial spatial resolution of 2.5 deg x 2.5 deg and 32 vertical levels from the surface up to the level of 3 hPa. A simulations of the atmospheric tracer are used to evaluate the performance of the coupled WRF-NIES model. Simulated distributions are validated against in situ observations and compared with output from "standard" version of NIES TM driven by the Japanese 25-year Reanalysis/the Japan Meteorological Agency Climate Data Assimilation System (JRA-25/JCDAS) dataset. Fields calculated by WRF and used to drive NIES TM were also evaluated
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.
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.
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
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.
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. PMID:17161527
NASA Astrophysics Data System (ADS)
Saripalli, K. Prasad; Lindberg, Michael J.; Meyer, Philip D.
2006-09-01
SummaryUnderstanding the effect of chemical reactions on the hydrologic properties of sub-surface media is critical to many natural and engineered sub-surface systems. Methods and information for such characterization of fractured media are severely lacking. Influence of glass corrosion (precipitation and dissolution) reactions on fractured glass blocks HAN28 and LAWBP1, two candidate waste glass forms for a proposed immobilized low-activity waste (ILAW) disposal facility at the Hanford, WA site, was investigated. Flow and tracer transport experiments were conducted in such randomly and multiply fractured ILAW glass blocks, before and after subjecting them to corrosion using vapor hydration testing (VHT) at 200 °C temperature and 200 psig (1379 KPa) pressure, causing the precipitation of alteration products. A tri-axial fractured media flow and transport experimental apparatus, which allows the simultaneous measurement of flow and transport properties and their anisotropy, has been designed and built for this purpose. Such apparatus for fractured media characterization are being reported in the literature only recently. Hydraulic properties of fractured blocks were measured in different orientations and along different cardinal directions, before and after glass corrosion reactions. Miscible displacement experiments using a non-reactive dye were also conducted, before and after glass corrosion reactions, to study the tracer transport behavior through such media. Initial efforts to analyze breakthrough curve (BTC) data using a 1D advection dispersion equation (ADE) solution revealed that a different fractured media transport model, which accurately accounts for the heterogeneous transport behavior in 3D, may be necessary for such interpretation. It was found that glass reactions could have a significant influence on the hydrologic properties of fractured ILAW glass media. The methods and results are useful to better understand the effect of chemical reactions on
Bencala, K.E.; McKnight, Diane M.; Zellweger, G.W.
1990-01-01
Physical parameters characterizing solute transport in the Snake River were variable along a 5.2-km study reach. Stream cross-sectional area and volumetric inflow each varied by a factor of 3. Because of transient storage, the residence time of injected tracers in the Snake River was longer than would be calculated by consideration of convective travel time alone. Distributed inflows along the stream were a significant source of in-stream chemical variations. These transport characteristics of the Snake River were established on the basis of the assumption of lithium as an ideally conservative tracer and use of simulations of advection, dispersion, and transient storage. -from Authors
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
Effects of water content on reactive transport of 85Sr in Chernobyl sand columns
NASA Astrophysics Data System (ADS)
Szenknect, Stéphanie; Ardois, Christophe; Dewière, Lionel; Gaudet, Jean-Paul
2008-08-01
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
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
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)
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.
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
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
Heat transport model within the hyporheic zone
NASA Astrophysics Data System (ADS)
Marzadri, Alessandra; Tonina, Daniele; Bellin, Alberto
2010-05-01
Temperature is a key quantity in controlling water quality, aquatic habitats and the distribution of aquatic invertebrates within the hyporheic zone. Despite its importance in all processes (e.g., biogeochemical reactions and organism metabolism, growth, movement and migration) occurring within the streambed sediment, only few experimental and numerical works analyzed temperature distribution within the hyporheic zone, while little is known on the control that river morphology exerts on temperature dynamics. In the present work, we analyze the effects of river morphology on the thermal regime of the hyporheic zone from a modelling perspective. Our goal is to identify the dominant processes that affect the hyporheic thermal regime and gradients, which influence the rates of microbial and biogeochemical processes. With this objective in mind, we developed a simplified process-based model, which predicts the temperature pattern within the streambed sediment taking into account the external forcing due to the daily temperature variations of the in-stream water and the hyporheic exchange due to streambed morphology. To simplify the analysis the hydraulic conductivity of the streambed sediment is assumed homogeneous and isotropic, and the hyporheic velocity field is obtained analytically by solving the flow equation with the near-bed piezometric head of the stream flow as the linkage between surface and subsurface flows. Furthermore, we solved the heat transport equation with a Lagrangian approach and by neglecting transverse dispersivity. Our model results show a complex near-bed hyporheic temperature distributions, which vary temporally and are strongly related to the in-stream water residence time into the hyporheic zone and consequently to the bed morphology and flow discharge. We compared the temperature dynamics within the hyporheic zone of both large low-gradient and small steep streams to investigate the effect of stream morphology. Results show that the
McNab, W.W. Jr.; Dooher, B.P.
1998-07-01
Natural attenuation processes, such as biodegradation, may serve as a means for remediating ground water contaminated by fuel hydrocarbons from leaking underground fuel tanks (LUFTs). Quantification of the uncertainties associated with natural attenuation, and hence the capacity to limit plume migration and restore an aquifer, is important. In this study, a probabilistic screening model is developed to quantify uncertainties involved in the impact of biodegradation on hydrocarbon plume behavior. The approach is based on Monte Carlo simulation using an analytical solution to the advective-dispersive solute transport equation, including a first-order degradation term, coupled with mass balance constraints on electron acceptor use. Empirical probability distributions for governing parameters are provided as input to the model. Application of the model to an existing LUFT site illustrates the degree of uncertainty associated with model-predicted hydrocarbon concentrations and geochemical indicators at individual site monitoring wells as well as the role of various parameter assumptions (e.g., hydraulic conductivity, first-order decay coefficient, source term) in influencing forecasts. This information is useful for risk management planning because the degree of confidence that biodegradation will limit the impact of a hydrocarbon plume on potential receptors can be quantified.
Modeling Nonequilibrium Flow and Transport Processes Using HYDRUS
Technology Transfer Automated Retrieval System (TEKTRAN)
Accurate process-based modeling of nonequilibrium water flow and solute transport remains a major challenge in vadose zone hydrology. The objective of this paper is to describe a wide range of nonequilibrium flow and transport modeling approaches available within the latest version of the HYDRUS-1D ...
Contaminant Transport in the Unsaturated Zone Theory and Modeling
Technology Transfer Automated Retrieval System (TEKTRAN)
Mathematical models are increasingly used to better understand and quantify site-specific subsurface water flow and solute transport processes. This chapter reviews mathematical models for solute transport in predominantly variably-saturated media. After a brief description of the physics and mathe...
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
Efficiency of a statistical transport model for turbulent particle dispersion
NASA Astrophysics Data System (ADS)
Litchford, Ron J.; Jeng, San-Mou
1992-05-01
In developing its theory for turbulent dispersion transport, the Litchford and Jeng (1991) statistical transport model for turbulent particle dispersion took a generalized approach in which the perturbing influence of each turbulent eddy on consequent interactions was transported through all subsequent eddies. Nevertheless, examinations of this transport relation shows it to be able to decay rapidly: this implies that additional computational efficiency may be obtained via truncation of unneccessary transport terms. Attention is here given to the criterion for truncation, as well as to expected efficiency gains.
Efficiency of a statistical transport model for turbulent particle dispersion
Litchford, R.J.; Jeng, San-Mou )
1992-05-01
In developing its theory for turbulent dispersion transport, the Litchford and Jeng (1991) statistical transport model for turbulent particle dispersion took a generalized approach in which the perturbing influence of each turbulent eddy on consequent interactions was transported through all subsequent eddies. Nevertheless, examinations of this transport relation shows it to be able to decay rapidly: this implies that additional computational efficiency may be obtained via truncation of unneccessary transport terms. Attention is here given to the criterion for truncation, as well as to expected efficiency gains. 2 refs.
Efficiency of a statistical transport model for turbulent particle dispersion
NASA Technical Reports Server (NTRS)
Litchford, Ron J.; Jeng, San-Mou
1992-01-01
In developing its theory for turbulent dispersion transport, the Litchford and Jeng (1991) statistical transport model for turbulent particle dispersion took a generalized approach in which the perturbing influence of each turbulent eddy on consequent interactions was transported through all subsequent eddies. Nevertheless, examinations of this transport relation shows it to be able to decay rapidly: this implies that additional computational efficiency may be obtained via truncation of unneccessary transport terms. Attention is here given to the criterion for truncation, as well as to expected efficiency gains.
Papini, M.P.; Kahie, Y.D.; Troia, B.; Majone, M.
1999-12-15
The surface complexation approach has been applied to describe the adsorption of lead and proton onto a heterogeneous natural porous medium at constant ionic strength. Acid-base titration experiments were used to determine the minimum number of sites needed to describe the surface heterogeneity. Lead adsorption tests at several pH and total lead concentration were used to complete the model structure, whose adjustable parameters (site concentration and apparent formation constants) were determined by nonlinear multivariate regression of titration and adsorption data. The final model represents the acid-base properties of the surface by the presence of two amphoteric sites, SOH and TOH, and a monoprotic one, MOH; whereas lead adsorption is considered only onto SOH and MOH sites. The model allows a good representation of the experimental behavior in the whole experimental range. Theoretical surface speciation shows that lead adsorption occurs mostly onto site MOH at low pH level and on both SOH and MOH sites at higher values. The model was independently validated by simulating Pb and pH breakthrough experiments performed in small chromatographic columns. Experimental breakthroughs are well predicted by an advection-dispersion transport model coupled with the chemical equilibrium routine (IMPACT), without any parameter adjustment. A large spreading of Pb and pH breakthroughs was calculated and experimentally observed, even in the absence of any kinetic effect. That spreading is explained in terms of the concomitant presence of competitive adsorption and surface heterogeneity.
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.
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.
The DOE National Transportation Program Cost-Estimating Model
Rawl, R.R.
2001-09-25
The United States Department of Energy (DOE) carries out a significant amount of transportation each year, including waste remediation activities at the sites for which it is responsible. In future years, the amount of material transported is expected to increase, and the costs of this transportation are expected to be large. To support the assessment of such costs, a cost-estimating model was developed in 1996, peer-reviewed against other available packaging and transportation cost data, and used to calculate the costs for a significant number of shipping campaigns of radioactive waste. This cost-estimating model, known as the Ten-year Plan Transportation Model (TEPTRAM), served as the cost-estimating model for radioactive material shipments in developing the DOE Office of Environmental Management's Ten Year Plan. The TEPTRAM model considered costs for recovery and processing of the wastes, packaging of the wastes for transport, carriage of the waste and a rough estimate of labor cost s associated with preparing and undertaking the shipments. At the user's direction, the model could also include the cost for DOE's interaction with its external stakeholders (e.g., state and local governments and tribal entities) and the cost associated with tracking and communication (e.g., use of the DOE TRANSCOM system). By considering all of these sources of costs, it provided a mechanism for assessing and comparing the costs of various waste processing and shipping campaign alternatives to help guide decision-making. Recognizing that a more user-friendly version of a cost-estimating model would be more useful to the DOE packaging and transportation community, the National Transportation Program sponsored an update of the TEPTRAM model. The new Transportation Cost Estimating Model (TRANSCOST) was developed to fulfill this need. TRANSCOST utilizes a series of input and output screens to facilitate information flow, and a number of new features were added on the basis of features
Modelling the lifetime of an observable BSR under static pressure-temperature conditions
NASA Astrophysics Data System (ADS)
Haacke, R. R.; Westbrook, G. K.; Riley, M.
2003-04-01
Investigating the depletion of a free gas layer beneath sediments containing hydrate can shed light on the processes and conditions required to maintain an observable BSR. The free gas layer beneath a hydrate bearing sediment column is subject to depletion via advection-dispersion when the mechanisms for its replenishment are inactive. The depletion process was investigated with a one dimensional model based on the nature of the sub-BSR free gas zone observed in sediments on the Blake Ridge, by ODP leg 164, and offshore Svalbard by the Hydratech project. A uniform and static pressure-temperature (p-T) field was applied to the free gas layer, represented as a quasi-mixture of gas bubbles trapped in the rock matrix by surface tension effects. The behaviour of mass transport in solution was modelled via the Crank-Nicolson form of the advection-dispersion equation and solved by LU decomposition to quantify perturbations from equilibrium, defined by Duan's equation of states. Departures from equilibrium were restored at the expense of the free gas held in the quasi-mixture until full depletion occurred. A depletion time of about 33 ka was obtained for free gas contained in 4% pore volume of a typical 100-m thick gas layer. The accuracy of the result depends on the validity of input parameters, and differences in geological setting may allow this depletion time to lie within the range of 2-80 ka. This implies that where hydrate-bearing sediments are found without a BSR, water depth has not decreased and bottom water temperature has not increased for at least this period of time. To sustain an observable BSR, gaseous methane must occupy the region beneath the BSR with a thickness greater than one quarter of the dominant seismic wavelength. The gas must come from bubbles percolating from depth, or gas dissociated from hydrate by a change in ambient p-T conditions that moves the stability boundary upward relative to the rock matrix. Calculation shows that in the absence of
Particle Tracking Model and Abstraction of Transport Processes
B. Robinson
2000-04-07
The purpose of the transport methodology and component analysis is to provide the numerical methods for simulating radionuclide transport and model setup for transport in the unsaturated zone (UZ) site-scale model. The particle-tracking method of simulating radionuclide transport is incorporated into the FEHM computer code and the resulting changes in the FEHM code are to be submitted to the software configuration management system. This Analysis and Model Report (AMR) outlines the assumptions, design, and testing of a model for calculating radionuclide transport in the unsaturated zone at Yucca Mountain. In addition, methods for determining colloid-facilitated transport parameters are outlined for use in the Total System Performance Assessment (TSPA) analyses. Concurrently, process-level flow model calculations are being carrier out in a PMR for the unsaturated zone. The computer code TOUGH2 is being used to generate three-dimensional, dual-permeability flow fields, that are supplied to the Performance Assessment group for subsequent transport simulations. These flow fields are converted to input files compatible with the FEHM code, which for this application simulates radionuclide transport using the particle-tracking algorithm outlined in this AMR. Therefore, this AMR establishes the numerical method and demonstrates the use of the model, but the specific breakthrough curves presented do not necessarily represent the behavior of the Yucca Mountain unsaturated zone.
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
Competitive sorption of cis-DCE and TCE in silica gel as a model porous mineral solid.
Avila, Manuel Alejandro Salaices; Breiter, Roman
2008-08-01
The competitive sorption of 1,2-cis-dichloroethene (cis-DCE) and trichloroethene (TCE) was investigated by means of column experiments using a model porous mineral solid represented by silica gel. The experimental isotherms were obtained by employing a chromatographic method. The competitive sorption isotherms were modelled with the extended Freundlich and extended Langmuir isotherms, using the parameters from single-solute experiments. The breakthrough curves were modelled with the advection-dispersion transport equation coupled with the lumped pore diffusion model. The best results were obtained when the extended Freundlich isotherm was employed. The competitive sorption was revealed with the presence of an overshoot in the breakthrough curve of cis-DCE and a decrease in the degree of sorption of cis-DCE (20%) and TCE (12%). A linear dependency of the overshoot with an increase in the concentration of cis-DCE at a fixed concentration of TCE was observed, between 16% and 20%, and at least at concentrations <6 mg L(-1) in the liquid phase. The displaced molecules of cis-DCE by TCE were accumulated through the column causing its overshoot; thus short columns may hinder its observation. Thermodynamic analysis shows an exothermic adsorption process of -34 to -41 kJ mol(-1), which is enhanced by sorption in micropores. The Gibbs free energy is positive for cis-DCE in the multi-component case, due to its displacement by TCE. PMID:18541287
Particle Tracking Model and Abstraction of Transport Processes
B. Robinson
2004-10-21
The purpose of this report is to document the abstraction model being used in total system performance assessment (TSPA) model calculations for radionuclide transport in the unsaturated zone (UZ). The UZ transport abstraction model uses the particle-tracking method that is incorporated into the finite element heat and mass model (FEHM) computer code (Zyvoloski et al. 1997 [DIRS 100615]) to simulate radionuclide transport in the UZ. This report outlines the assumptions, design, and testing of a model for calculating radionuclide transport in the UZ at Yucca Mountain. In addition, methods for determining and inputting transport parameters are outlined for use in the TSPA for license application (LA) analyses. Process-level transport model calculations are documented in another report for the UZ (BSC 2004 [DIRS 164500]). Three-dimensional, dual-permeability flow fields generated to characterize UZ flow (documented by BSC 2004 [DIRS 169861]; DTN: LB03023DSSCP9I.001 [DIRS 163044]) are converted to make them compatible with the FEHM code for use in this abstraction model. This report establishes the numerical method and demonstrates the use of the model that is intended to represent UZ transport in the TSPA-LA. Capability of the UZ barrier for retarding the transport is demonstrated in this report, and by the underlying process model (BSC 2004 [DIRS 164500]). The technical scope, content, and management of this report are described in the planning document ''Technical Work Plan for: Unsaturated Zone Transport Model Report Integration'' (BSC 2004 [DIRS 171282]). Deviations from the technical work plan (TWP) are noted within the text of this report, as appropriate. The latest version of this document is being prepared principally to correct parameter values found to be in error due to transcription errors, changes in source data that were not captured in the report, calculation errors, and errors in interpretation of source data.
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.
COMBINED SEWER OVERFLOW SEDIMENT TRANSPORT MODEL: DOCUMENTATION AND EVALUATION
A modeling package for studying the movement and fate of combined sewer overflow (CSO) sediment in receiving waters is described. The package contains a linear, implicit, finite-difference flow model and an explicit, finite-difference sediment transport model. The sediment model ...
Reactive Transport from Path3D: A Stream Tube Approach for Heterogeneous Aquifers
NASA Astrophysics Data System (ADS)
LI, L.
2001-05-01
Path3D (Zheng, 1991) is a popular computer program run in series with MODFLOW. Remediation engineers and hydrogeologist use it to track contaminant paths and to estimate solute travel time at heterogeneous sites. In order to predict fate and transport of multiple species at heterogeneous sites, numerical modeling packages, such as MT3D (Zheng,1990) or RT3D (Clement 1997) are often employed. These packages also are based on pre-processing with MODFLOW. However, for complex cases with aquifer heterogeneity, MT3D and RT3D often require very long computer run times. This paper addresses a new, stream-tube, approach that is both highly efficient and accurate to predict multi-species reactive transport at heterogeneous sites with steady flow. Our application of the stream tube approach is different from other stream tube approaches that apply the advection-dispersion-reaction equation in each stream tube (such as Ginn, 2000, Yabusaki, 1998, Charbeneau, 2000). In this work, the authors make use of properties of a linear system,working with decoupled reaction and sorption processes and mixing processes described by residence time distributions (RTDs). RTDs are abstracted from Path3D particle-tracking results and additional temporal and spatial dispersion (not caused by aquifer heterogeneity) is ignored. Reactions, including first order reactions and linear, reversible sorption, are applied through analytical transfer functions (called kinetic response functions). Convolution can then be applied to determine contaminant concentrations at monitoring points, using the RTDs determined from Path3D, kinetic transfer functions (expressed analytically), and expected trends of the source concentration. We are currently testing the approach and noting significant computational advantages for problems in three-dimensions, with first order reaction pathways and different retardation factors. We will demonstrate the method with several examples and compare the performance with MT3D and
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
Computational Modeling of Transport Limitations in Li-Air Batteries
Ryan, Emily M.; Ferris, Kim F.; Tartakovsky, Alexandre M.; Khaleel, Mohammad A.
2013-02-22
In this paper we investigate transport limitations in the electrodes of lithium-air batteries through computational modeling. We use meso-scale models to consider the effects of dendrites on the current and potential at the anode surface, and to investigate the effects of reaction and transport parameters on the formation of precipitates in the cathode. The formation of dendrites on the anode surface during cycling reduces the transport of ions and can lead to short circuits in the cell. Growth of precipitates in the cathode reduces the specific capacity of the cell due to surface passivation and pore clogging. Both of these degradation mechanisms depend on meso-scale phenomena, such as the pore-scale reactive transport in the cathode. To understand the effects of the meso-scale transport and precipitation on the performance and lifetime of Li-air batteries, meso-scale modeling is needed that is able to resolve the electrodes and their microstructures.
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)
Stormwater biofilter treatment model (MPiRe) for selected micro-pollutants.
Randelovic, Anja; Zhang, Kefeng; Jacimovic, Nenad; McCarthy, David; Deletic, Ana
2016-02-01
Biofiltration systems, also known as bioretentions or rain-gardens, are widely used for treatment of stormwater. In order to design them well, it is important to improve models that can predict their performance. This paper presents a rare model that can simulate removal of a wide range of micro-pollutants from stormwater by biofilters. The model is based on (1) a bucket approach for water flow simulation, and (2) advection/dispersion transport equations for pollutant transport and fate. The latter includes chemical non-equilibrium two-site model of sorption, first-order decay, and volatilization, thus is a compromise between the limited availability of data (on stormwater micro-pollutants) and the required complexity to accurately describe the nature of the phenomenon. The model was calibrated and independently validated on two field data series collected for different organic micro-pollutants at two biofilters of different design. This included data on triazines (atrazine, prometryn, and simazine), glyphosate, and chloroform during six simulated stormwater events. The data included variable and challenging biofilter operational conditions; e.g. variable inflow volumes, dry and wet period dynamics, and inflow pollutant concentrations. The model was able to simulate water flow well, with slight discrepancies being observed only during long dry periods when, presumably, soil cracking occurred. In general, the agreement between simulated and measured pollutographs was good. As with flows, the long dry periods posed a problem for water quality simulation (e.g. simazine and prometryn were difficult to model in low inflow events that followed prolonged dry periods). However, it was encouraging that pollutant transport and fate parameters estimated by the model calibration were in agreement with available literature data. This suggests that the model could probably be adopted for assessment of biofilter performance of other stormwater micro-pollutants (PAHs, phenols
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.
GROUNDWATER MASS TRANSPORT AND EQUILIBRIUM CHEMISTRY MODEL FOR MULTICOMPONENT SYSTEMS
A mass transport model, TRANQL, for a multicomponent solution system has been developed. The equilibrium interaction chemistry is posed independently of the mass transport equations which leads to a set of algebraic equations for the chemistry coupled to a set of differential equ...
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.
NASA Astrophysics Data System (ADS)
Runkel, R. L.; Kimball, B. A.; Walton-Day, K.; Verplanck, P. L.
2004-12-01
In August of 2002, a synoptic water-quality study was conducted on Red Mountain Creek, an acid mine drainage stream in southwestern Colorado. Data from the study were used to calibrate OTEQ, a reactive solute transport model for streams and small rivers. OTEQ is formed by coupling the OTIS solute transport model with a chemical equilibrium submodel. The submodel is based on MINTEQ, a model that calculates the distribution of aqueous species under chemical equilibrium. The coupled model considers a variety of processes including advection, dispersion, transient storage, transport and deposition of water-borne solid phases, acid/base reactions, complexation, precipitation/dissolution, and sorption. Application of OTEQ to the low-flow dataset from Red Mountain Creek suggests that surface-water sources account for observed changes in stream geochemistry and that most solutes are transported conservatively throughout the study reach. Mass balance calculations and simulation results indicate that four mining-related sources account for 83, 70, and 69 percent of the observed metal loading for aluminum, arsenic, and zinc, respectively. A hypothetical estimate of premining water quality is obtained by performing an additional simulation in which the the four mining-related sources are replaced with a source that represents natural background. Simulation results suggest improved water quality under premining conditions, with increased pH, lower metal concentrations, and non-conservative transport. Despite this hypothetical improvement, dissolved metal concentrations remain elevated and pH remains below 5.0. This finding supports the idea that Red Mountain Creek was acidic and metal-rich prior to mining.
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.
Monte Carlo impurity transport modeling in the DIII-D transport
Evans, T.E.; Finkenthal, D.F.
1998-04-01
A description of the carbon transport and sputtering physics contained in the Monte Carlo Impurity (MCI) transport code is given. Examples of statistically significant carbon transport pathways are examined using MCI`s unique tracking visualizer and a mechanism for enhanced carbon accumulation on the high field side of the divertor chamber is discussed. Comparisons between carbon emissions calculated with MCI and those measured in the DIII-D tokamak are described. Good qualitative agreement is found between 2D carbon emission patterns calculated with MCI and experimentally measured carbon patterns. While uncertainties in the sputtering physics, atomic data, and transport models have made quantitative comparisons with experiments more difficult, recent results using a physics based model for physical and chemical sputtering has yielded simulations with about 50% of the total carbon radiation measured in the divertor. These results and plans for future improvement in the physics models and atomic data are discussed.
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
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.
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
VERIFICATION OF A TOXIC ORGANIC SUBSTANCE TRANSPORT AND BIOACCUMULATION MODEL
A field verification of the Toxic Organic Substance Transport and Bioaccumulation Model (TOXIC) was conducted using the insecticide dieldrin and the herbicides alachlor and atrazine as the test compounds. The test sites were two Iowa reservoirs. The verification procedure include...
WATERSHED AND INSTREAM MODELING OF SEDIMENT FATE AND TRANSPORT
To effectively manage watersheds, the assessment of watershed ecological response to physicochemical stressors such as sediments over broad spatial and temporal scales is needed. Assessments at this level of complexity requires the development of sediment transport and fate model...
Modeling of Active Transmembrane Transport in a Mixture Theory Framework
Ateshian, Gerard A.; Morrison, Barclay; Hung, Clark T.
2010-01-01
This study formulates governing equations for active transport across semi-permeable membranes within the framework of the theory of mixtures. In mixture theory, which models the interactions of any number of fluid and solid constituents, a supply term appears in the conservation of linear momentum to describe momentum exchanges among the constituents. In past applications, this momentum supply was used to model frictional interactions only, thereby describing passive transport processes. In this study, it is shown that active transport processes, which impart momentum to solutes or solvent, may also be incorporated in this term. By projecting the equation of conservation of linear momentum along the normal to the membrane, a jump condition is formulated for the mechano-electrochemical potential of fluid constituents which is generally applicable to nonequilibrium processes involving active transport. The resulting relations are simple and easy to use, and address an important need in the membrane transport literature. PMID:20213212
NASA Astrophysics Data System (ADS)
Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S.
2015-06-01
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semiempirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy—particularly in capturing the correct trends with temperature and carrier concentration. We present here a transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n -type semiconductors, by explicitly considering relevant physical phenomena (i.e., elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the band structure, density of states, and polar optical phonon frequency. We then solve the linear BTE to obtain the perturbation to the electron distribution—resulting from the dominant scattering mechanisms—and use this to calculate the overall mobility and Seebeck coefficient. Therefore, we have developed an ab initio model for calculating mobility and Seebeck coefficient using the Boltzmann transport (aMoBT) equation. Using aMoBT, we accurately calculate electrical transport properties of the compound n -type semiconductors, GaAs and InN, over various ranges of temperature and carrier concentration. aMoBT is fully predictive and provides high accuracy when compared to experimental measurements on both GaAs and InN, and vastly outperforms both semiempirical models and the BTE-cRTA. Therefore, we assert that this approach represents a first step towards a fully ab initio carrier transport model that is valid in all compound semiconductors.
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.
Models of coupled salt and water transport across leaky epithelia.
Weinstein, A M; Stephenson, J L
1981-05-15
A general formulation is presented for the verification of isotonic transport and for the assignment of a degree of osmotic coupling in any epithelial model. In particular, it is shown that the concentration of the transported fluid in the presence of exactly equal bathing media is, in general, not a sufficient calculation by which to decide the issue of isotonicity of transport. Within this framework, two epithelial models are considered: (1) A nonelectrolyte compartment model of the lateral intercellular space is presented along with its linearization about the condition of zero flux. This latter approximate model is shown to be useful in the estimation of deviation from isotonicity, intraepithelial solute polarization effects, and the capacity to transport water against a gradient. In the case of uphill water transport, some limitations of a model of fixed geometry are indicated and the advantage of modeling a compliant interspace is suggested. (2) A comprehensive model of cell and channel is described which includes the major electrolytes and the possible presence of intraepithelial gradients. The general approach to verification of isotonicity is illustrated for this numerical model. In addition, the insights about parameter dependence gained from the linear compartment model are shown to be applicable to understanding this large simulation. PMID:6264088
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.
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.
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.
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.
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.
NASA Astrophysics Data System (ADS)
Charbonneau, A. M.; Novakowski, K. S.; Ross, N.
2004-05-01
In fractured rock environments, the process of matrix diffusion strongly influences the persistence of groundwater contamination. Biofilm growth, which occurs naturally in fractured rock, can have a significant effect on the solute transport properties of the matrix, and thus the mobility of contaminants in the system. A semi-analytical model that accounts for the presence of a biofilm has been developed from a solution of the advection-dispersion equation for solute transport in radial coordinates. The model is intended to aid in simulating radial diffusion experiments. It describes solute transport by diffusion from a cylindrical reservoir into a layered medium of finite diameter. The model accounts for linear adsorption and decay in each layer, as well as the periodic addition and/or removal of fluid of known solute concentration from the reservoir. The boundary value problem is solved using the Laplace transform method and Crout's method of LU Decomposition, and numerically inverted using the De Hoog algorithm. According to a sensitivity analysis, compared to the no-biofilm case, diffusion of conservative tracers is most sensitive to the depth of penetration of the biofilm into the matrix, as well as the effective porosity and diffusion coefficient of that penetrated zone. The model developed in this study has been used to interpret the results of diffusion experiments undertaken to investigate mass transport into intact rock samples in the presence of a biofilm and to assign average mass transport parameters to the system. Laboratory data demonstrates that the presence of a biofilm acts to limit diffusive transfer between a discrete fracture and the matrix.
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.
Lindqvist, R; Enfield, C G
1992-07-01
The potential for enhanced mobility of hydrophobic pollutants by cotransport with bacteria in saturated soils was evaluated from measurements of biosorption of 14C-labeled hexachlorobenzene and dichlorodiphenyltrichloroethane (DDT) to five strains of soil and sewage bacteria. The sorption process could be described by a linear partition equation and appeared to be reversible, but desorption kinetics were slow and/or partly irreversible. The DDT partition coefficients varied with equilibration time, possibly reflecting DDT-induced changes in the physiology of the bacteria. The partition coefficients, normalized to the masses of the bacteria, ranged from 250 to 14,000 for live cells, but the largest coefficients were associated with autoclaved cells of a Pseudomonas sp. The sorptive capacity of the bacterial biomass was greater for DDT than for hexachlorobenzene but was not correlated to overall bacterial hydrophobicity, measured by hydrophobic interaction chromatography. In a column study, 1.2 x 10(9) cells of a Bacillus sp. strain per ml enhanced DDT transport about 8-fold, whereas an advective-dispersive-sorptive equilibrium model for two mobile phases, water and free-living bacteria, suggested a 14-fold enhancement, based on the DDT partition coefficient. The disagreement was in part due to a retarded nonequilibrium movement of the bacteria. Model calculations based on literature data covering a wide range of organisms and compounds suggested that 10(6) cells ml-1 would increase the mobility of very hydrophobic compounds (log octanol-water partition coefficient [K(ow) of greater than or equal to 6), whereas higher densities of bacteria (10(8) cells ml-1) would have a significant impact on compounds with a log K(ow) of greater than or equal to 4.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:1637158
Sand transport on Mars: Preliminary results from models
NASA Technical Reports Server (NTRS)
Greeley, R.; Anderson, F. S.; Blumberg, D.; Lo, E.; Xu, P.; Pollack, J.
1993-01-01
Most studies of active aeolian processes on Mars have focused on dust, i.e., particles approximately 1 micron in diameter that are transported in suspension by wind. The presence of sand dunes on Mars indicates that larger grains (approximately greater than 60 microns, transported primarily in saltation) are also present. Although indirect evidence suggests that some dunes may be active, definitive evidence is lacking. Nonetheless, numerous studies demonstrate that sand is substantially easier to transport by wind than dust, and it is reasonable to infer that sand transportation in saltation occurs under present Martian conditions. In order to assess potential source regions, transportation pathways, and sites of deposition for sand on Mars, an iterative sand transport algorithm was developed that is based on the Mars General Circulation Model of Pollack et al. The results of the dust transport model are then compared with observed surface features, such as dune field locations observed on images, and surficial deposits as inferred from Viking IRTM observations. Preliminary results suggest that the north polar dune fields in the vicinity of 270 degrees W, 70 degrees N originated from weathered polar layered plains centered at 280 degrees W, 85 degrees N, and that Thaumasia Fossae, southern Hellas Planitia, and the area west of Hellespontus Montes are sand depositional sites. Examples of transportation 'corridors' include a westward pathway in the latitudinal band 35 degrees N to 45 degrees N, and a pathway southward from Solis Planum to Thaumasia Fossae, among others.
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.
A dynamical system model of neurofilament transport in axons
Craciun, Gheorghe; Brown, Anthony; Friedman, Avner
2007-01-01
We develop a dynamical system model for the transport of neurofilaments in axons, inspired by Brown’s “stop-and-go” model for slow axonal transport. We use fast/slow time-scale arguments to lower the number of relevant parameters in our model. Then, we use experimental data of Wang and Brown to estimate all but one parameter. We show that we can choose this last remaining parameter such that the results of our model agree with pulse-labeling experiments from three different nerve cell types, and also agree with stochastic simulation results. PMID:15975597
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 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
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.
Modeling Particle Acceleration and Transport at CIRs
NASA Astrophysics Data System (ADS)
Li, G.; Zhao, L.; Ebert, R. W.; Desai, M. I.; Dayeh, M. A.; Mason, G. M.; Chen, Y.; Wu, Z.
2014-12-01
CIRs are a major site for particle acceleration during solar minimum. Earlier Ulysses observations have found that particles can be accelerated at both the forward and the reverse shocks that often form at a few AUs. The accelerated particles then propagate back to the Earth along Parker's field line. Theoretical calculations predicted a modulation of the spectrum at low energies, qualitatively agreed with obsevations at 1 AU. However, this picture was recently challenged by STEREO observations, where local accelerations near 1 AU were inferred in many events. In this work, we perform a detailed numerical calculation to study particle acceleration and transport in one CIR event which was observed by both ACE and STEREO spacecraft. We obtain particle currents at different heliocentric distances and different longitudes, as well as particle anisotropy. These values are compared with observations and the implication on the acceleration site and the interplanetary turbulence spectrum is discussed.
URBAN AEROSOL TRANSFORMATION AND TRANSPORT MODELING
Modules for secondary aerosol formation have been included in the urban scale K-theory aerosol model, AR0S0L. hese are: (1) An empirical first-order 502 conversion scheme due to Meaghers, termed EMM; (2) The lumped parameter kinetic model termed the Carbon Bond Mechanism, in the ...
Transport model of nucleon-nucleus reaction
NASA Technical Reports Server (NTRS)
Wilson, J. W.; Townsend, L. W.; Cucinotta, F. A.
1986-01-01
A simplified model of nucleon-nucleus reaction is developed and some of its properties are examined. Comparisons with proton production measured for targets of Al-27, Ni-58, Zr-90, and Bi-209 show some hope for developing an accurate model for these complex reactions. It is suggested that binding effects are the next step required for further development.
Analysis Of Multispectral Imagery And Modeling Contaminant Transport
NASA Astrophysics Data System (ADS)
Irvine, J. M.; Becker, N. M.; Brumby, S.; David, N. A.
2003-12-01
A significant concern in the monitoring of hazardous waste is the potential for contaminants to migrate into locations where their presence poses greater environmental risks. The transport modeling performed in this study demonstrates the joint use of remotely sensed multispectral imagery and mathematical modeling to assess the surface migration of contaminants. KINEROS, an event-driven model of surface runoff and sediment transport, was used to assess uranium transport for various rain events. While our specific application was uranium transport, the methods apply to surface transport of any substance of concern. The model inputs include parameters related to the size and slope of watershed components, vegetation, and soil conditions. One distinct set of model inputs was derived from remotely sensed imagery data and another from site-specific knowledge. To derive the parameters of the KINEROS model from remotely sensed data, classification analysis was performed on IKONOS four-band multispectral imagery of the watershed. A system known as GENIE, developed by Los Alamos National Laboratory, employs genetics algorithms to evolve classifiers based on small, user-selected training samples. The classification analysis derived by employing GENIE provided insight into the correct KINEROS parameters for various sub-elements of the watershed. The model results offer valuable information about portions of the watershed that contributed the most to contaminant transport. These methods are applicable to numerous sites where possible transport of waste materials or other hazardous substances poses an environmental risk. Consequently, the approach presented here is relevant to homeland security and emergency response scenarios, as well as long-term environmental monitoring applications. Because the approach rests on the analysis of remote sensing data, the techniques can be used to monitor a range of sites and can reduce costs of data collection for model calibration.
Multi-fluid plasma modeling with Braginskii collisional transport processes
NASA Astrophysics Data System (ADS)
Ho, A.; Shumlak, U.; Miller, S. T.
2015-11-01
Magnetohydrodynamics (MHD) works well where transport processes are primarily advective. Extensions of the MHD model are capable of capturing some collisional phenomena such as electrical resistivity, which are important in systems with mean free paths less than the characteristic length. However, MHD models have difficulties resolving systems where the Debye length cannot be assumed to approach zero. These systems arise in low density, hot plasmas. By modeling the ions and electrons as distinct fluids, the 5-moment multi-fluid plasma model is able to capture these short-range transport processes that are not accounted for in MHD. To model the transport processes the Braginskii transport terms are added to the 5-moment model, which introduces viscosity, heat conduction, and binary species interactions. These transport properties are affected by strong magnetic fields, resulting in anisotropic collisional effects. The multi-fluid equations are evolved explicitly and are coupled with Maxwell's equations. This research extends the University of Washington's WARPXM code to include the Braginskii terms with the 5-moment multi-fluid plasma model. The implementation is validated against theoretical results from a Hartmann flow benchmark problem. This work is supported by a grant from the United States Air Force Office of Scientific Research.
Improved inline model for nonlocal electron transport in HYDRA
NASA Astrophysics Data System (ADS)
Marinak, M. M.; Kerbel, G. D.; Patel, M. V.; Robey, H.; Ridgers, C. P.; Kingham, R. J.
2014-10-01
The nonlocal electron transport model in HYDRA has been improved in several respects. The original multigroup model has been extended to include the cascade in energy as particles slow down, yielding a more accurate range. The model was also extended to account for contributions to the energy loss rate due to bound electrons. These are among the important modifications that have enabled the package to simulate classes of suprathermal electrons. We show recent calculations using the model that suggest superthermal electrons could be having a significant effect on performance of cryogenic capsule implosions on the National Ignition Facility. We evaluate the nonlocal transport model's accuracy by comparison with an electron VFP code. Comparisons assess the accuracy of the calculated thermal transport for plasmas relevant to NIF experiments. This work was performed under the auspices of the Lawrence Livermore National Security, LLC, (LLNS) under Contract No. DE-AC52-07NA27344.
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.
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)
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
Transport networks and their use: how real can modelling get?
Allsop, Richard E
2008-06-13
The context for modelling transport systems and their use is set out. Such modelling is based on representing the transport system by a network of nodes and links, and the characteristics of this representation needed to reflect the principal realities of the system are outlined. The characteristics of use of the system that need to be reflected are described. Purposes of the modelling are set out and its evolution is described, starting from the basic traffic assignment model and discussing its generalizations and extensions in the search for greater realism-first in steady-state modelling for fixed demand, and then considering variable demand and time dependence. Further progress towards appropriate realism is seen as requiring communication and cooperation between the modellers and the users of models, helped perhaps by combining the advantages of analytical modelling and microsimulation. PMID:18325876
Benchmarking of a Markov multizone model of contaminant transport.
Jones, Rachael M; Nicas, Mark
2014-10-01
A Markov chain model previously applied to the simulation of advection and diffusion process of gaseous contaminants is extended to three-dimensional transport of particulates in indoor environments. The model framework and assumptions are described. The performance of the Markov model is benchmarked against simple conventional models of contaminant transport. The Markov model is able to replicate elutriation predictions of particle deposition with distance from a point source, and the stirred settling of respirable particles. Comparisons with turbulent eddy diffusion models indicate that the Markov model exhibits numerical diffusion in the first seconds after release, but over time accurately predicts mean lateral dispersion. The Markov model exhibits some instability with grid length aspect when turbulence is incorporated by way of the turbulent diffusion coefficient, and advection is present. However, the magnitude of prediction error may be tolerable for some applications and can be avoided by incorporating turbulence by way of fluctuating velocity (e.g. turbulence intensity). PMID:25143517
Transport of bacteria in porous media; 2: A model for convective transport and growth
Sarkar, A.K.; Georgiou, G.; Sharma, M.M. )
1994-08-05
A model is presented for the coupled processes of bacterial growth and convective transport in porous media. The retention and transport of bacteria has been modeled using a fractional flow approach. The various mechanisms of bacteria retention can be incorporated into the model through selection of an appropriate shape of the fractional flow curve. Permeability reduction due to pore plugging by bacteria was simulated using the effective medium theory. In porous media, the rates of transport and growth of bacteria, the generation of metabolic products, and the consumption of nutrients are strongly coupled processes. Consequently, the set of governing conservation equations form a set of coupled, nonlinear partial differential equations that were solved numerically. Reasonably good agreement between the model and experimental data has been obtained indicating that the physical processes incorporated in the model are adequate. The model has been used to predict the in situ transport and growth of bacteria, nutrient consumption, and metabolite production. It can be particularly useful in simulating laboratory experiments and in scaling microbial-enhanced oil recovery or bioremediation processes to the field.
Mathematical models for volume rendering and neutron transport
Max, N.
1994-09-01
This paper reviews several different models for light interaction with volume densities of absorbing, glowing, reflecting, or scattering material. They include absorption only, glow only, glow and absorption combined, single scattering of external illumination, and multiple scattering. The models are derived from differential equations, and illustrated on a data set representing a cloud. They are related to corresponding models in neutron transport. The multiple scattering model uses an efficient method to propagate the radiation which does not suffer from the ray effect.
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.
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
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.
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.
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
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.
A fracture network model for water flow and solute transport
Robinson, B.A.
1989-01-01
This paper summarizes code development work and sample calculations for FRACNET, a two-dimensional steady state simulator of fluid flow and solute transport in fractured porous media. The model analyzes flow and transport by generating a fracture network based on statistical characteristics of fractures obtained from well logs and other data. After a network is generated, flow and tracer transport are computed for appropriate boundary conditions and wellbore source/sink terms. In addition, for a given realization, the code can be used to indicate whether the medium can be treated as an equivalent porous medium. 18 refs., 7 figs.
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.
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.
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.
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
Second-order modeling of arsenite transport in soils
NASA Astrophysics Data System (ADS)
Zhang, Hua; Magdi Selim, H.
2011-11-01
Rate limited processes including kinetic adsorption-desorption can greatly impact the fate and behavior of toxic arsenic compounds in heterogeneous soils. In this study, miscible displacement column experiments were carried out to investigate the extent of reactivity during transport of arsenite in soils. Arsenite breakthrough curves (BTCs) of Olivier and Windsor soils exhibited strong retardation with diffusive effluent fronts followed by slow release or tailing during leaching. Such behavior is indicative of the dominance of kinetic retention reactions for arsenite transport in the soil columns. Sharp decrease or increase in arsenite concentration in response to flow interruptions (stop-flow) further verified that non-equilibrium conditions are dominant. After some 40-60 pore volumes of continued leaching, 30-70% of the applied arsenite was retained by the soil in the columns. Furthermore, continued arsenite slow release for months was evident by the high levels of residual arsenite concentrations observed during leaching. In contrast, arsenite transport in a reference sand material exhibited no retention where complete mass recovery in the effluent solution was attained. A second-order model (SOM) which accounts for equilibrium, reversible, and irreversible retention mechanisms was utilized to describe arsenite transport results from the soil columns. Based on inverse and predictive modeling results, the SOM model successfully depicted arsenite BTCs from several soil columns. Based on inverse and predictive modeling results, a second-order model which accounts for kinetic reversible and irreversible reactions is recommended for describing arsenite transport in soils.
Estimating flow and transport parameters in the unsaturated zone with pore water stable isotopes
NASA Astrophysics Data System (ADS)
Sprenger, M.; Volkmann, T. H. M.; Blume, T.; Weiler, M.
2014-10-01
Determining the soil hydraulic properties is a prerequisite to physically model transient water flow and solute transport in the vadose zone. Estimating these properties by inverse modelling techniques has become more common within the last two decades. While these inverse approaches usually fit simulations to hydrometric data, we expanded the methodology by using independent information about the stable isotope composition of the soil pore water depth profile as a single or additional optimization target. To demonstrate the potential and limits of this approach, we compared the results of three inverse modelling strategies where the fitting targets were (a) pore water isotope concentrations, (b) a combination of pore water isotope concentrations and soil moisture time series, and (c) a two-step approach using first soil moisture data to determine water flow parameters and then the pore water stable isotope concentrations to estimate the solute transport parameters. The analyses were conducted at three study sites with different soil properties and vegetation. The transient unsaturated water flow was simulated by numerically solving the Richards equation with the finite-element code of Hydrus-1D. The transport of deuterium was simulated with the advection-dispersion equation, and the Hydrus code was modified to allow for deuterium loss during evaporation. The Mualem-van Genuchten and the longitudinal dispersivity parameters were determined for two major soil horizons at each site. The results show that approach (a) using only the pore water isotope content cannot substitute hydrometric information to derive parameter sets that reflect the observed soil moisture dynamics, but gives comparable results when the parameter space is constrained by pedotransfer functions. Approaches (b) and (c) using both, the isotope profiles and the soil moisture time series resulted in satisfying model performances and good parameter identifiability. However, approach (b) has the
Modeling bacterial transport in the subsurface using HP1
NASA Astrophysics Data System (ADS)
Zhang, H.; Olson, M. S.
2011-12-01
Bacterial infiltration through the subsurface has been studied experimentally under different conditions of interest and is dependent on a variety of physical, chemical and biological factors, such as solution chemistry, bacterial size and surface properties, and mineral surfaces etc. However, most bacterial transport studies are often not directly relevant to processes occurring in natural systems. Bacteria have been frequently detected and reported in stormwater runoff. Mixing of stormwater runoff with groundwater in the subsurface during infiltration causes changes in solution chemistry, which lead to changes in bacterial surface properties (such as zeta potential) and collector surface charge and properties. This study focuses on bacterial transport as stormwater runoff infiltrates into the subsurface. A microbial reactive transport model is developed using HP1(HYDRUS1D-PHREEQC), which accounts for changes in the physical and chemical factors that control bacterial attachment onto liquid-solid and liquid-air interfaces. Bacterial attachment efficiency to liquid-solid interfaces is considered both under unfavorable conditions, as predicted by DLVO theory and the Maxwell approach coupling both primary and secondary-minima deposition, and under favorable conditions. Bacterial attachment at the liquid-air interface is modeled using mass transfer equations, which vary with changes in the water content profile. Different scenarios are simulated to observe bacterial transport behavior in uniformly and variably unsaturated soil, under high and low surface ponding depths and with varied and constant rates of bacterial attachment. Column transport experiments have been developed to experimentally validate the microbial reactive transport model.
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)
Wehrer, Markus; Lissner, Heidi; Totsche, Kai
2013-04-01
A quantitative knowledge of the fate of deicing chemicals in the subsurface can be provided by analysis of laboratory and field experiments with numerical simulation models. In the present study, experimental data of microbial degradation of the deicing chemical propylene glycol (PG) under flow conditions in soil columns and field lysimeters were simulated to analyze the process conditions of degradation and to obtain the according parameters. Results from the column experiment were evaluated applying different scenarios of an advection-dispersion model using HYDRUS-1D. To reconstruct the data, different competing degradation models were included, i.e., zero order, first order and inclusion of a growing and decaying biomass. The general breakthrough 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. Complex experimental boundary conditions can help to avoid this. Under field conditions, the situation is far more complex than in the laboratory. Studying the fate of PG with undisturbed lysimeters we found that aerobic and anaerobic degradation occurs simultaneously. We attribute this to the physical structure and the aggregated nature of the undisturbed soil material . This results in the presence of spatially disjoint oxidative and reductive regions of microbial activity and requires, but is not fully reflected by a dual porosity model. Currently, the numerical simulation of this system is in progress, considering several flow and transport models. A stochastic global search algorithm (DREAM-ZS) is used in conjuction with HYDRUS-1D to avoid local minima in the inverse simulations. The study shows the current limitations and potentials of modeling degradation
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
Modeling of patient's blood pressure variation during ambulance transportation
NASA Astrophysics Data System (ADS)
Sakatani, Kenji; Ono, Takahiko; Kobayasi, Yasuhide; Hikita, Shinichi; Saito, Mitsuyuki
2007-12-01
In an emergency transportation by ambulance, a patient is transported in a supine position. In this position, a patient's blood pressure (BP) variation depending on an inertial force which occurs when an ambulance accelerates or decelerates. This BP variation causes a critical damage for a patent with brain disorder. In order to keep a patient stable during transportation, it is required to maintain small BP variation. To analyze the BP variation during transportation, a model of the BP variation has so far been made. But, it can estimate the BP variation only in braking. The purpose of this paper is to make a dynamical model of the BP variation which can simulate it in both braking and accelerating. First, to obtain the data to construct the model, we used a tilting bed to measure a head-to-foot acceleration and BP of fingertip. Based on this data, we build a mathematical model whose input is the head-to-foot acceleration and output is the Mean BP variation. It is a switched model which switches two models depending on the jerk. We add baroreceptor reflex to the model as a offset value.
Modeling spin magnetization transport in a spatially varying magnetic field
NASA Astrophysics Data System (ADS)
Picone, Rico A. R.; Garbini, Joseph L.; Sidles, John A.
2015-01-01
We present a framework for modeling the transport of any number of globally conserved quantities in any spatial configuration and apply it to obtain a model of magnetization transport for spin-systems that is valid in new regimes (including high-polarization). The framework allows an entropy function to define a model that explicitly respects the laws of thermodynamics. Three facets of the model are explored. First, it is expressed as nonlinear partial differential equations that are valid for the new regime of high dipole-energy and polarization. Second, the nonlinear model is explored in the limit of low dipole-energy (semi-linear), from which is derived a physical parameter characterizing separative magnetization transport (SMT). It is shown that the necessary and sufficient condition for SMT to occur is that the parameter is spatially inhomogeneous. Third, the high spin-temperature (linear) limit is shown to be equivalent to the model of nuclear spin transport of Genack and Redfield (1975) [1]. Differences among the three forms of the model are illustrated by numerical solution with parameters corresponding to a magnetic resonance force microscopy (MRFM) experiment (Degen et al., 2009 [2]; Kuehn et al., 2008 [3]; Sidles et al., 2003 [4]; Dougherty et al., 2000 [5]). A family of analytic, steady-state solutions to the nonlinear equation is derived and shown to be the spin-temperature analog of the Langevin paramagnetic equation and Curie's law. Finally, we analyze the separative quality of magnetization transport, and a steady-state solution for the magnetization is shown to be compatible with Fenske's separative mass transport equation (Fenske, 1932 [6]).
A community firn densification and gas transport model
NASA Astrophysics Data System (ADS)
Stevens, C.; Lundin, J.; Harris, P.; Leahy, W.; Waddington, E. D.
2012-12-01
Gas bubbles trapped in ice preserve a record of Earth's climate history. Interpretation of ice-core records is complicated by the difference in age (called delta age) between the gas trapped in bubbles and the ice enclosing the gas. Determining delta age requires understanding both densification of polar firn and gas transport through the firn. Independent models of firn densification and firn gas transport have been developed in the past by individual research groups. We are developing a web-based model of firn densification and gas transport that combines the best features of those models and is freely accessible to research teams. Users input site-specific data, and the model provides depth-density-age and delta-age results. In addition to the web-based model, state-of-the-art transient firn-densification and gas-transport models are in development. These models allow physical properties to evolve, which results in more accurate delta-age approximations at times of rapid climate change in the past. These community models will be downloadable as open-source code. They will provide a baseline to make intercomparisons between datasets or other models. The models are modular, allowing users to choose preferred physical models and physical processes to include, based on available pre-coded options. Alternatively, users can adapt the code to include new or different physics. Here, we present results from the web-based model and early stages of the transient models and compare with known firn-density and gas-concentration profiles.
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.
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.
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.
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.
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.
Macroscopic Modeling of In Vivo Drug Transport in Electroporated Tissue.
Boyd, Bradley; Becker, Sid
2016-03-01
This study develops a macroscopic model of mass transport in electroporated biological tissue in order to predict the cellular drug uptake. The change in the macroscopic mass transport coefficient is related to the increase in electrical conductivity resulting from the applied electric field. Additionally, the model considers the influences of both irreversible electroporation (IRE) and the transient resealing of the cell membrane associated with reversible electroporation. Two case studies are conducted to illustrate the applicability of this model by comparing transport associated with two electrode arrangements: side-by-side arrangement and the clamp arrangement. The results show increased drug transmission to viable cells is possible using the clamp arrangement due to the more uniform electric field. PMID:26720199
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
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.
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.
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
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...
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
High-resolution reactive transport: A coupled parallel hydrogeochemical model
NASA Astrophysics Data System (ADS)
Beisman, J. J.; Maxwell, R. M.; Steefel, C. I.; Sitchler, A.; Molins, S.
2013-12-01
Subsurface hydrogeochemical systems are an especially complex component of the terrestrial environment and play host to a multitude of interactions. Parameterizations of these interactions are perhaps the least understood component of terrestrial systems, presenting uncertainties in the predictive understanding of biogeochemical cycling and transport. Thorough knowledge of biogeochemical transport processes is critical to the quantification of carbon/nutrient fluxes in the subsurface, and to the development of effective contaminant remediation techniques. Here we present a coupled parallel hydrogeochemical model, ParCrunchFlow, as a tool to further our understanding of governing processes and interactions in natural hydrogeochemical systems. ParCrunchFlow is a coupling of the reactive transport simulator CrunchFlow with the hydrologic model ParFlow. CrunchFlow is a multicomponent reactive flow and transport code that can be used to simulate a range of important processes and environments, including reactive contaminant transport, chemical weathering, carbon sequestration, biogeochemical cycling, and water-rock interaction. ParFlow is a parallel, three-dimensional, variably-saturated, coupled surface-subsurface flow and transport code with the ability to simulate complex topography, geology, and heterogeneity. ParCrunchflow takes advantage of the efficient parallelism built into Parflow, allowing the numerical simulation of reactive transport processes in chemically and physically heterogeneous media at high spatial resolutions. This model provides an ability to further examine the interactions and feedbacks between biogeochemical systems and complex subsurface flow fields. In addition to the details of model construction, results will be presented that show floodplain nutrient cycling and the effects of heterogeneity on small-scale mixing reactions at the Department of Energy's Old Rifle Legacy site.
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.
Molecular Dynamics Modeling of Heat Transport in Metals and Semiconductors
Narumanchi, S.; Kim, K.
2010-01-01
Interfacial thermal transport is of great importance in a number of practical applications where interfacial resistance between layers is frequently a major bottleneck to effective heat dissipation. For example, efficient heat transfer at silicon/aluminum and silicon/copper interfaces is very critical in power electronics packages used in hybrid electric vehicle applications. It is therefore important to understand the factors that govern and impact thermal transport at semiconductor/metal interfaces. Hence, in this study, we use classical molecular dynamics modeling to understand and study thermal transport in silicon and aluminum, and some preliminary modeling to study thermal transport at the interface between silicon and aluminum. A good match is shown between our modeling results for thermal conductivity in silicon and aluminum and the experimental data. The modeling results from this study also match well with relevant numerical studies in the literature for thermal conductivity. In addition, preliminary modeling results indicate that the interfacial thermal conductance for a perfect silicon/aluminum interface is of the same order as experimental data in the literature as well as diffuse mismatch model results accounting for realistic phonon dispersion curves.
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.
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).
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
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
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
Transport of pollutants; Summary review of physical dispersion models
Yadigaroglu, G. ); Munera, H.A. )
1987-05-01
The physical processes taking place during the dispersion of releases of pollutants into the atmosphere and the hydrosphere (surface as well as groundwaters) can be mathematically modeled. The analytical methods available for tracking pollutants in the atmosphere include local and mesoscale models (mostly based on Gaussian-plume dispersion), as well as regional and global models, where either more sophisticated numerical techniques or box modeling is used. Various removal processes such as physicochemical transformations, wet and dry deposition, resuspension, and plume rise affect aerial dispersion. The mechanisms of transport in surface waters include mass transport by the waters themselves, dispersion, sedimentation, boundary exchange processes, and various forms of depletion. The models vary according to the type of surface waters considered: rivers, estuaries and tidal rivers, small lakes, open-coast water bodies, etc.
Analytical model of reactive transport processes with spatially variable coefficients.