Simulation Of Solute Transport Research Articles

Simulation of Intrathrombus Fluid and Solute Transport Using In Vivo Clot Structures with Single Platelet Resolution

The mouse laser injury thrombosis model provides up to 0.22 μm-resolved voxel information about the pore architecture of the dense inner core and loose outer shell regions of an in vivo arterial thrombus. Computational studies were conducted on this 3D structure to quantify transport within and around the clot: Lattice Boltzmann method defined vessel hemodynamics, while passive Lagrangian Scalar Tracking with Brownian motion contribution simulated diffusive-convective transport of various inert solutes (released from lumen or the injured wall). For an input average lumen blood velocity of 0.478 cm/s (measured by Doppler velocimetry), a 0.2 mm/s mean flow rate was obtained within the thrombus structure, most of which occurred in the 100-fold more permeable outer shell region (calculated permeability of the inner core was 10(-11) cm(2)). Average wall shear stresses were 80-100 dyne/cm(2) (peak values >200 dyne/cm(2)) on the outer rough surface of the thrombus. Within the thrombus, small molecule tracers (0.1 kDa) experienced ~70,000 collisions/s and penetrated/exited it in about 1 s, whereas proteins (~50 kDa) had ~9000 collisions/s and required about 10 s (tortuosity ~2-2.5). These simulations help define physical processes during thrombosis and constraints for drug delivery to the thrombus.

Uncertainty quantification of contaminant transport and risk assessment with conditional stochastic collocation method

Solute transport prediction is always subject to uncertainty due to the scarcity of observation data. The data worth of limited measurements can be explored by conditional simulation. This paper presents an efficient approach for the conditional simulation of solute transport in a randomly heterogeneous aquifer. The conditioning conductivity field is parameterized by the Karhunen–Loeve (KL) expansion, and the concentration field is represented by Lagrange polynomials of random variables in the KL expansion. After employing the stochastic collocation method (SCM), stochastic governing advection–dispersion equations are reduced to a series of uncoupled deterministic equations. The concentration realizations can be obtained by sampling the established Lagrange polynomials instead of solving governing equations repeatedly. We assess the accuracy and computational efficiency of this method in comparison to the conditional Monte Carlo simulation. The influence of conditioning to hydraulic conductivity measurements on transport is analyzed. Numerical results demonstrate that the SCM can efficiently derive the conditional statistics of concentration as well as the probability of the aquifer to be contaminated. It is shown that the contamination risk is significantly influenced by measurements conditioning.

Predictions of non-Fickian solute transport in different classes of porous media using direct simulation on pore-scale images

We present predictions of transport through micro-CT images of porous media that include the analysis of correlation structure, velocity, and the dynamics of the evolving plume. We simulate solute transport through millimeter-sized three-dimensional images of a beadpack, a sandstone, and a carbonate, representing porous media with an increasing degree of pore-scale complexity. The Navier-Stokes equations are solved to compute the flow field and a streamline simulation approach is used to move particles by advection, while the random walk method is employed to represent diffusion. We show how the computed propagators (concentration as a function of displacement) for the beadpack, sandstone, and carbonate depend on the width of the velocity distribution. A narrow velocity distribution in the beadpack leads to the least anomalous behavior, where the propagators rapidly become Gaussian in shape; the wider velocity distribution in the sandstone gives rise to a small immobile concentration peak, and a large secondary mobile peak moving at approximately the average flow speed; in the carbonate with the widest velocity distribution, the stagnant concentration peak is persistent, with a slower emergence of a smaller secondary mobile peak, characteristic of highly anomalous behavior. This defines different types of transport in the three media and quantifies the effect of pore structure on transport. The propagators obtained by the model are in excellent agreement with those measured on similar cores in nuclear magnetic resonance experiments by Scheven, Verganelakis, Harris, Johns, and Gladden, Phys. Fluids 17, 117107 (2005).

Do transient storage parameters directly scale in longer, combined stream reaches? Reach length dependence of transient storage interpretations

Little work has been done to assess parameterizations and related interpretations (i.e., metrics of exchange) of transient storage modeling (TSM) over multiple spatial scales in streams. In this paper, we simulate conservative solute transport in a small mountain stream over combinations of five consecutive sub-reaches (38 m, 105 m, 281 m, 433 m, and 619 m below injection point) to (1) determine how optimized parameter estimates vary with reach length and reach combination, and (2) evaluate whether equally well-optimized simulations of solute transport in the channel result in varying interpretations of tracer exchange with the storage zone. Each simulated stream solute concentration breakthrough curve (BTC) showed consistently accurate fits to observations. However, our results indicate approximate equifinality (similar fits from different parameter sets) in the simulations of concentrations of stream tracer across individual sub-reaches and combined reaches leading to varying interpretations of transient storage exchange parameterization (i.e., variable optimized parameter estimates) and concentration time series of tracer in the storage zone. These results suggest strong reach-length dependence in simulated exchange. Based on stream BTCs alone, the TSM is useful in characterizing the influence of transient storage on in-stream solute transport, though it does not consistently reproduce storage zone dynamics. Characterization of the solute exchange between the stream and the storage zones remains problematic, and the effects of transient storage cannot be directly compared within overlapping stream reaches, an important consideration in designing and interpreting stream solute transport experiments.

Lattice Boltzmann modeling for tracer test analysis in a fractured Gneiss aquifer

Fractured Gneiss aquifers present a challenge to hydrogeologists because of their geological complexity. Interpretation methods which can be applied to porous media cannot be applied to fractured Gneiss aquifers because flow and transport occur in fractures, joints, and conduits. In contrast, the rock matrix contribution to groundwater flow is not very important in Gneiss aquifers. Sodium chloride was injected into groundwater flow under steady state condition as tracer to determine transport parameters which are needed for transport modeling. QTRACER2 was used to evaluate the tracer test data. Lattice Boltzmann method was applied to simulate flow and tracer transport through a fracture zone in Gneiss. Experimental tracer data and the numerical solution by lattice Boltzmann method are compared. In general, the results indicate that a 2D Lattice Boltzmann model is able to simulate solute transport in fractured gneiss aquifer at field scale level.

Field scale longitudinal dispersivities estimation in a karstic aquifer

To simulate contaminant advective transport it is required to provide dispersivity values to the models, values that are unknown in many cases. In this paper a methodology is presented to estimate longitudinal dispersivities at field scale, based on the monitoring of groundwater quality at an unconfined aquifer that is below a waste disposal site with no liners for groundwater protection, and by applying a one-dimensional advective transport model. Chloride was used as a tracer, which is known to be present in dump site leachates. As part of the results, an equation was obtained that relates longitudinal dispersivity against the observation scale for the unconfined karstic aquifer of Yucatan, Mexico. Some scenarios were employed for the longitudinal dispersivity estimation and for the solute transport simulation. In this way, a sensitivity analysis was performed to calculate the longitudinal dispersivities by varying the hydraulic conductivity and the hydraulic gradient. As a simulation exercise, a sensitivity analysis was also carried out to calculate the travel time that a particle would require to reach a certain distance depending on the longitudinal dispersivity value.

Geologic heterogeneity recognition using discrete wavelet transformation for subsurface flow solute transport simulations

Subsurface flow and solute transport simulations are performed using different scenarios of permeability fields generated from the sequential Gaussian simulation method (SGS), the multiple-point FILTERSIM algorithm and a new multiple-point wavelet-based simulation method (SWS). The SWS method is a multiple-point pattern-based simulation method which uses discrete wavelet transformation for the representation of geologic heterogeneity. For pattern-based simulation, patterns are generated by scanning a training image with a spatial template. The pattern classifications were performed after reducing the dimension of patterns by wavelet decomposition at the suitable scale and by taking only scaling components of wavelet decomposed patterns. The simulation is performed in a sequential manner by finding the best-matched class corresponding to the conditioning data and by randomly sampling a pattern from the best-matched class. The developed method is compared with two other multi-point simulation algorithms, FLTERSIM and SIMPAT. The comparative results revealed that the proposed method is computationally faster than the other two methods while the simulation maps are comparable. Numerical simulations of two flow problems are performed using SGS, SWS and FILTERSIM realizations. The numerical results show a superiority of the SWS method over SGS and FILTERSIM in terms of reproduction of the reference images main features, and agreement with flow and transport results obtained on reference images.

Comparison of One- and Two-Dimensional Models to Simulate Alternate and Conventional Furrow Fertigation

AbstractSimulation models have recently been used in many studies for simulation of water flow and solute transport in soil under different irrigation systems. The objective of this study was to compare the HYDRUS-1D and HYDRUS-2D simulation models to simulate water and nitrate transfer for three furrow irrigation technologies [conventional furrow irrigation (CFI), fixed alternate furrow irrigation (FFI), and variable alternate furrow irrigation (AFI)] under fertigation practice. Filed measured data were used to calibrate and validate the one-dimensional (1D) and two-dimensional (2D) HYDRUS models. An inverse solution technique was applied to optimize soil-hydraulic and solute transport parameters to calibrate the models. The results indicated that the HYDRUS-2D model provided better performance to predict soil water contents, nitrate concentrations, and deep percolation caused by the geometry of the infiltration domain in furrow irrigation. Standard errors for HYDRUS-1D ranged from 0.107 to 0.170 for soi...

Numerical simulations of solute transport in highly heterogeneous formations: A comparison of alternative numerical schemes

We compare the accuracy of five numerical schemes in modeling transport of nonreactive and reactive solutes in porous formations with heterogeneity increasing from low (σY2=0.2) to very high (σY2=10). Two schemes, the Total Variation Diminishing (TVD) and the Eulerian–Lagrangian Method of Characteristics (MOC), are available in widely used packages. The other three schemes are the Random Walk Particle Tracking (RWPT), the Smoothed Particle Hydrodynamics (SPH) and a Streamline-Based (SB-FV) method, which we modified to improve its accuracy. The advective nature of the transport problem renders the numerical solution very challenging with the solutions provided by classic Eulerian methods that are plagued by numerical diffusion and spurious oscillations. Our analysis shows that TVD is severely affected by numerical diffusion, while the modified SB-FV method shows the tendency to underestimate dilution to an extent that increases with σY2. In addition, we show that MOC is not mass-conservative, SPH is computationally demanding and cannot handle anisotropic dispersion, while RWPT develops spurious concentration fluctuations, which can be attenuated by increasing the number of particles at the expenses of an increase of the CPU time. Moreover, we investigate the effect of uniform and non-uniform local dispersion models on the overall plume dilution. These results help to consciously choose the numerical scheme according to investigation’s objectives and heterogeneity degree.

Modeling Variably Saturated Subsurface Solute Transport with MODFLOW‐UZF and MT3DMS

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.

Finite element modelling of seawater intrusion in Wadi Ham aquifer, UAE

PurposeSeawater intrusion represents a major problem in many coastal aquifers all over the world. It degrades the water‐quality and hence the groundwater may become unsuitable for domestic and agriculture purposes. Due to the direct hydraulic contact between the freshwater and saline water in coastal aquifers and the density difference between the two water bodies, the seawater migrates inland. The problem is exacerbated when the groundwater abstraction rates exceed the natural recharge from rainfall events. The key to controlling this problem is to maintain the proper balance between water being pumped from the aquifer and the amount of water recharging it. The purpose of this paper is to present a coupled transient finite element model for simulation of fluid flow and solute transport in soils with application to study seawater intrusion in coastal aquifers.Design/methodology/approachThe model includes coupling of fluid flow and solute transport. Transient density‐dependent flow and the dependency of dispersion on velocity are considered. After validation, the model is applied to predict the seawater intrusion in the Wadi Ham aquifer, UAE in vertical sections and the results are compared with those from a commercial code (SEWAT) which was used to simulate seawater intrusion in the aquifer in a horizontal section.FindingsA good agreement is observed between the results of the current model in the vertical cross‐section and those of SEWAT in the horizontal cross‐section for the case of Wadi Ham. The results show that the model can predict the extent of seawater intrusion (and the transition zone) and distribution of salt concentration in the aquifer with a good accuracy.Originality/valueThe developed model includes coupling of fluid flow and solute transport in saturated and unsaturated porous media. Transient density‐dependent flow and the dependency of dispersion on velocity are considered. The model has been applied to a real world case study. A combination of the results in vertical and horizontal sections has been used to build a 3D picture of seawater intrusion in the aquifer.

Conceptual hydrogeological model of flow and transport of dissolved organic carbon in a small Jura karst system

Summary This paper aims at characterizing infiltration and solute transport processes in a karst system during flood events in order to build a conceptual model of hydrogeological functioning. The study site is the small karst system of Fertans in the French Jura. Soil cover, rock matrix, and a small spring were monitored to measure hydrological and hydrochemical parameters, and particularly a continuous dissolved organic carbon (DOC) signal, which is a relevant environmental tracer of fast infiltration. We used two combined approaches. First, from hydrodynamic and hydrochemical data, we identified the system structure (consistent with a dual porosity scheme) and characterized the main processes occurring during flood events. Second, on the basis of this scheme, we built a new conceptual hydrogeological model coupled with DOC transport to numerically validate the hydrological functioning. This modelling approach is based on a rainfall–discharge model to simulate spring flow. Solute transport is modelled using mixing equations, including an empirical retardation factor, as well as a first order solute decay. The model was calibrated and validated on a set of nineteen flood events, showing its performances in simulating spring hydrographs and delayed DOC signals during flood events with various rainfall intensities. We showed that the recharge area of the karst system varied largely with low and high groundwater periods, which was attributed to the state of hydraulic connectivity in the unsaturated zone. The soil cover appeared to play an important role of mixing and transfer for the recharge water. The model simulated the contributions of pre-event and event waters during flood events and allowed a better quantification of the available resource. It showed, in particular, that total discharge of some flood events during low water periods is mainly composed of pre-event water via piston flow-type processes. Finally, this study shows that the mixing model can simulate solute transport correctly, taking into account degradation and retardation processes. It highlights the need for a quantitative approach on hydrochemical studies of karst systems in order to understand them better.

Simulation of water flow and solute transport in intermittent sand filter

Research Article| February 01 2012 Simulation of water flow and solute transport in intermittent sand filter Mahmoud Bali; Mahmoud Bali 1Department of Geology, Faculty of Sciences, Tunis, Tunisia E-mail: mahmoud.bali@yahoo.fr Search for other works by this author on: This Site PubMed Google Scholar Moncef Gueddari Moncef Gueddari 1Department of Geology, Faculty of Sciences, Tunis, Tunisia Search for other works by this author on: This Site PubMed Google Scholar Journal of Water Supply: Research and Technology-Aqua (2012) 61 (1): 50–57. https://doi.org/10.2166/aqua.2012.104 Article history Received: December 25 2010 Accepted: November 15 2011 Views Icon Views Article contents Figures & tables Video Audio Supplementary Data Share Icon Share Facebook Twitter LinkedIn MailTo Tools Icon Tools Cite Icon Cite Permissions Search Site Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentAll JournalsThis Journal Search Advanced Search Citation Mahmoud Bali, Moncef Gueddari; Simulation of water flow and solute transport in intermittent sand filter. Journal of Water Supply: Research and Technology-Aqua 1 February 2012; 61 (1): 50–57. doi: https://doi.org/10.2166/aqua.2012.104 Download citation file: Ris (Zotero) Reference Manager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex Water and solute transport in intermittent sand filtration was simulated with a modified HYDRUS 1D program. Field trials were performed through a 10 × 10 m infiltration basin located at Dissa agriculture area in the north of Gabes city (south-east Tunisia). Performance of the calibrated model has been statistically evaluated for its ability to predict water flow and solute transport. Comparisons between measured and simulated water content resulted in R2 and root mean square error (RMSE) average values of 0.88 and 0.74 cm3 cm−3 for the calibration period and of 0.86 and 0.78 cm3 cm−3 for the validation period, respectively. Predicted water quality parameters were found to be in best agreement with the measured results. On average, the model predicted COD and NH4-N concentrations well, with a RMSE of 1.06 and 1.26 mg L−1 respectively. However, it underestimated NO3-N concentration. Similar corresponding values were computed for the validation period indicating that the model is able to predict water flow and solute transport with a reasonable degree of accuracy. intermittent sand filtration, simulation, treatment, wastewater This content is only available as a PDF. © IWA Publishing 2012 You do not currently have access to this content.

A Hybrid Multi‐Objective Evolutionary Algorithm for Optimal Groundwater Management under Variable Density Conditions

Abstract:In this paper, a new hybrid multi‐objective evolutionary algorithm (MOEA), the niched Pareto tabu search combined with a genetic algorithm (NPTSGA), is proposed for the management of groundwater resources under variable density conditions. Relatively few MOEAs can possess global search ability contenting with intensified search in a local area. Moreover, the overall searching ability of tabu search (TS) based MOEAs is very sensitive to the neighborhood step size. The NPTSGA is developed on the thought of integrating the genetic algorithm (GA) with a TS based MOEA, the niched Pareto tabu search (NPTS), which helps to alleviate both of the above difficulties. Here, the global search ability of the NPTS is improved by the diversification of candidate solutions arising from the evolving genetic algorithm population. Furthermore, the proposed methodology coupled with a density‐dependent groundwater flow and solute transport simulator, SEAWAT, is developed and its performance is evaluated through a synthetic seawater intrusion management problem. Optimization results indicate that the NPTSGA offers a tradeoff between the two conflicting objectives. A key conclusion of this study is that the NPTSGA keeps the balance between the intensification of nondomination and the diversification of near Pareto‐optimal solutions along the tradeoff curves and is a stable and robust method for implementing the multi‐objective design of variable‐density groundwater resources.

Simulating Solute Transport in Porous Media Using Model Reduction Techniques

In this study, we introduce a numerical method to reduce the solute transport equation into a reduced form that can replicate the behavior of the model described by the original equation. The basic idea is to collect an ensemble of data of state variables (say, solute concentration), called snapshots, by running the original model, and then use the proper orthogonal decomposition (POD) techniques (or the Karhunen-Loeve decomposition) to create a set of basis functions that span the snapshot collection. The snapshots can be reconstructed using these basis functions. The solute concentration at any time and location in the domain is expressed as a linear combination of these basis functions, and a Galerkin procedure is applied to the original model to obtain a set of ordinary differential equations for the coefficients in the linear representation. The accuracy and computational efficiency of the reduced model have been demonstrated using several one-dimensional and two-dimensional examples

A new approach for effectively determining fracture network connections in fractured rocks using R tree indexing

Determinations of fracture network connections would help the investigators remove those “meaningless” no-flow-passing fractures, providing an updated and more effective fracture network that could considerably improve the computation efficiency in the pertinent numerical simulations of fluid flow and solute transport. The effective algorithms with higher computational efficiency are needed to accomplish this task in large-scale fractured rock masses. A new approach using R tree indexing was proposed for determining fracture connection in 3D stochastically distributed fracture network. By comparing with the traditional exhaustion algorithm, it was observed that from the simulation results, this approach was much more effective; and the more the fractures were investigated, the more obvious the advantages of the approach were. Furthermore, it was indicated that the runtime used for creating the R tree indexing has a major part in the total of the runtime used for calculating Minimum Bounding Rectangles (MBRs), creating the R tree indexing, precisely finding out fracture intersections, and identifying flow paths, which are four important steps to determine fracture connections. This proposed approach for the determination of fracture connections in three-dimensional fractured rocks are expected to provide efficient preprocessing and critical database for practically accomplishing numerical computation of fluid flow and solute transport in large-scale fractured rock masses.

Probability density function of steady state concentration in two‐dimensional heterogeneous porous media

Spatial variability of hydraulic aquifer parameters causes meandering, squeezing, stretching, and enhanced mixing of steady state plumes in concentrated hot‐spots of mixing. Because the exact spatial distribution of hydraulic parameters is uncertain, the spatial distribution of enhanced mixing rates is also uncertain. We discuss how relevant the resulting uncertainty of mixing rates is for predicting concentrations. We develop analytical solutions for the full statistical distribution of steady state concentration in two‐dimensional, statistically uniform domains with log‐hydraulic conductivity following an isotropic exponential model. In particular, we analyze concentration statistics at the fringes of wide plumes, conceptually represented by a solute introduced over half the width of the domain. Our framework explicitly accounts for uncertainty of streamline meandering and uncertainty of effective transverse mixing (defined at the Darcy scale). We make use of existing low‐order closed‐form expressions that lead to analytical expressions for the statistical distribution of local concentration values. Along the expected position of the plume fringe, the concentration distribution strongly clusters at its extreme values. This behavior extends over travel distances of up to tens of integral scales for the parameters tested in our study. In this regime, the uncertainty of effective transverse mixing is substantial enough to have noticeable effects on the concentration probability density function. At significantly larger travel distances, intermediate concentration values become most likely, and uncertainty of effective transverse mixing becomes negligible. A comparison to numerical Monte Carlo simulations of flow and solute transport show excellent agreement with the theoretically derived expressions.

Large-scale numerical simulation of groundwater flow and solute transport in discretely-fractured crystalline bedrock

A large-scale fluid flow and solute transport model was developed for the crystalline bedrock at Olkiluoto Island, Finland, which is considered as potential deep geological repository for spent nuclear fuel. Site characterization showed that the main flow pathways in the low-permeability crystalline bedrock on the island are 13 subhorizontal fracture zones. Compared to other sites investigated in the context of deep disposal of spent nuclear fuel, most deep boreholes drilled at Olkiluoto are not packed-off but are instead left open. These open boreholes intersect the main fracture zones and create hydraulic connections between them, thus modifying groundwater flow. The combined impact of fracture zones and open boreholes on groundwater flow is simulated at the scale of the island. The modeling approach couples a geomodel that represents the fracture zones and boreholes with a numerical model that simulates fluid flow and solute transport. The geometry of the fracture zones that are intersected by boreholes is complex, and the 3D geomodel was therefore constructed with a tetrahedral mesh. The geomodel was imported into the numerical model to simulate a pumping test conducted on Olkiluoto Island. The pumping test simulation demonstrates that fracture–borehole intersections must be accurately discretized, because they strongly control groundwater flow. The tetrahedral mesh provides an accurate representation of these intersections. The calibrated flow model was then used for illustrative scenarios of radionuclide migration to show the impact of fracture zones on solute transport once the boreholes were backfilled. These mass transport simulations constitute base cases for future predictive analyses and sensitivity studies, since they represent key processes to take into consideration for repository performance assessment.

Cl/Br compositions as indicators of the origin of brines: Hydrogeologic simulations of the Alberta Basin, Canada

The origin and residence time of brines in the Alberta Basin have been debated for more than 40 years, with conflicting conclusions reported by geochemical and hydrogeologic studies. Here, numerical models were used to determine hydrogeologically feasible scenarios for the origin of brines in the Alberta Basin, using salinity and Cl/Br ratios as geochemical constraints. The models simulated variable-density fluid flow, heat transport, solute transport, and sediment compaction and decompaction in the Alberta Basin over the last 100 m.y. Simulation results suggest that pore fluids in this basin represent a mixture of four geochemical end members: seawater, freshwater, brines formed by evaporation of seawater, and, contrary to prior interpretations of Cl/Br ratios, brines derived from halite dissolution. Sensitivity studies revealed that similar distributions of salinity and Cl/Br ratios could be obtained without dissolution of halite if extremely low permeabilities were used in the model, but this scenario conflicts with field-based permeability data and prior simulations of petroleum migration in the basin. The residence time of brines in the Alberta Basin has thus likely been overestimated. The presence of evaporites introduces significant uncertainty in the use of Cl/Br ratios for interpreting the origin of brines in sedimentary basins, but salinity and Cl/Br ratios provide valuable new constraints for regional-scale models.

Efficient Lagrangian scalar tracking method for reactive local mass transport simulation through porous media

SUMMARYMass transfer in the presence of chemical reactions for flows through porous media is of interest to many disciplines. The Lattice Boltzmann method (LBM) is particularly attractive in such cases due to the ease with which it handles complicated boundary conditions. However, useful Lagrangian information (such as solute survival distance, effective diffusivity, collision frequency) is challenging to obtain from the LBM. In this paper, we present a straightforward and efficient Lagrangian methodology (Lagrangian scalar tracking, LST) for performing solute transport simulations in the presence of heterogeneous, first‐order, irreversible reactions, based on a velocity field obtained from LBM. The hybrid LST/LBM technique tracks passive mass markers that have two contributions to their movement: convective (obtained through interpolation of a previously obtained velocity field) and Brownian. Various Schmidt number solutes and different solute release modes can be modeled with a single solvent flow field using this method. Moreover, the mass markers can have a range of reaction rate coefficients. This allows for the exploration of the whole spectrum of first‐order heterogeneous reaction rates with just a single simulation. In order to show the applicability of the LST/LBM scheme, results from a case study are presented in which the consumption of oxygen and/or nutrients within a porous bone tissue engineering scaffold is modeled under flow perfusion culturing conditions. Although the reactive LST methodology described in this paper compliments the LBM, it can also be used with any other flow simulation that can generate the velocity field. Copyright © 2010 John Wiley & Sons, Ltd.