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College of Engineering, Kollam – 691005

A MATHEMATICAL MODEL FOR CONTAMINANT TRANSPORT RESULTING FROM THE DISSOLUTION OF A SINGLE COMPONENT DENSE NON-AQUEOUS PHASE LIQUID POOL

Sruthi R Krishnan Lecturer, Department of Civil Engineering TKM College of Engineering Kollam -691 005, Kerala. Santosh. G. Thampi Associate Professor, Department of Civil Engineering NIT, Kozhikode - 673601, Kerala. ABSTRACT Mass transport models play a vital role in the analysis of problems involving contaminant transport. These models predict how contaminant plumes spread from a source as a function of time and space. In this paper a numerical model for contaminant transport resulting from dissolution of a single component dense non aqueous phase liquid (DNAPL) pool in twodimensional, saturated, homogeneous porous media is developed. The model is validated using available semi analytical solution. The model gives contours of dimensionless concentrations in the vertical to the pool plane for different points in time. 1. INTRODUCTION Freshwater is a vital commodity. With ever increasing population and limited water resources around the world, groundwater is considered one of the strategic supplies of freshwater for agricultural, domestic and industrial uses. Hence, groundwater contamination presents a major environmental hazard. Contamination sources include leaching of agricultural fertilizers and pesticides, leakage from sewers and sewage systems, and spills from Underground Storage Tanks (USTs). Some of these pollutants are biodegradable, such that natural filtration and adsorption may remove part of unsuitable organisms present. On the other hand, chemical contaminants are of persistent nature, and thus are more hazardous. One of these is contamination from USTs, which poses severe groundwater contamination problems. A large proportion of the chemical contaminants are organic liquids commonly known as Non-Aqueous Phase Liquids (NAPLs). These are scarcely soluble and essentially immiscible with water. In the subsurface, a NAPL is separate from the aqueous and gas phases. Hence, where it is present, three mobile fluid phases can coexist and simultaneous flow of water, NAPL and air may take place. The chemicals forming the NAPL may be present as volatilized components in the gas phase (soil air), as dissolved in the aqueous phase and as absorbed onto the solid medium. (Chrysikopoulos et al., 1994) . Therefore its migration in soil and groundwater systems is a complex process of multi-component, multiphase flow. Non-aqueous phase liquids (NAPL) are typically classified as: 1) Light Non-aqueous Phase Liquids and 2) Dense Non-aqueous Phase Liquids. Light non-aqueous phase liquids (LNAPLs) include gasoline, diesel and most non-halogenated petroleum-derived liquids. They have lower densities than water and therefore float on the water table of an aquifer. Dense non-aqueous phase liquids (DNAPLs) include industrially used chlorinated solvents such as trichloroethylene (TCE), perchloroethylene (PCE) etc. These are denser than water and can penetrate the water table, thus reaching deep into an aquifer. When an NAPL spill infiltrates the subsurface environment through the vadose zone, a portion of it may be trapped and immobilized within the unsaturated porous formation in the form of blobs or ganglia, which are no longer connected to the main body of the non-aqueous

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2. is the dimensionless retardation factor. Kollam – 691005 phase liquid (NAPL)(Hunt et al. On the other hand. Upon reaching the water table. assuming that the organic solvent is sorbing under local equilibrium conditions and undergoing firstorder decay. Great awareness of the multiphase flow of non-aqueous phase liquids (NAPL). leaving behind trapped ganglia until they encounter an impermeable layer. continue to migrate downward. 1988).g Carman P.5th National Conference on Focussing on Advances in Civil Engineering (FACE). The flow is considered to be unidirectional. are the spatial coordinates in the longitudinal and vertical directions. Hashimoto et al. where a flat source zone or pool starts to form(Schwille.1964. and air in porous media has led to considerable works during the past few decades (e. The work reported in the present paper focuses on the development of a mathematical model describing the transport of a decaying contaminant resulting from the dissolution of a single component DNAPL pool formed at the bottom of a saturated. respectively. 1 Schematic Illustration of DNAPL Migration in the Subsurface and Plume Formation of Dissolved Hydrocarbons Transient contaminant transport from a dissolving NAPL pool denser than water.R. is time. 2011 T. steady interstitial fluid velocity. 1. The Finite Difference Method (FDM) is employed to solve the two-dimensional advection-dispersion equation in conjunction with the appropriate initial and boundary conditions accounting for NAPL pool dissolution under uniform. MODEL DEVELOPMENT The migration of the DNAPL in the subsurface is schematically shown in Fig. 1981). (1964). Geller J. instantaneous sorption is defined as 98 . Chrysikopoulos et al. water. Dense Non-Aqueous Phase Liquids (DNAPLs) with higher densities than water (sinkers). C. two dimensional homogeneous porous medium. just to name a few).1993. is governed by the following partial differential equation (1) is the liquid phase solute concentration. NAPLs with densities lower than that of water (floaters) spread laterally and float on the water table in the form of a pool as soon as they approach the saturated region. given that the pressure head at the capillary fringe is sufficiently large.M. which for linear. 1998 .T. reversible. is the average interstitial fluid where velocity. 1937. and Hunt J.K. College of Engineering. Fig. introduced by Hashimoto et al. 24-27 Feb.

and is the pool length. Assuming that the thickness of the pool is insignificant relative to the thickness of the aquifer.K. the decay of the sorbed solute concentration is not accounted for. is the bulk density of the solid matrix. 2. 24-27 Feb. is the mass transfer coefficient dependent on time and distance along the NAPL-water interface. applicable at the NAPL-water interface.5th National Conference on Focussing on Advances in Civil Engineering (FACE). Fig. where is the effective molecular diffusion coefficient. NAPL dissolution is described by the following mass transfer relationship. 1993)). College of Engineering. If the retardation factor is not included in the decay term. is the molecular diffusion coefficient. and to the contaminant concentration outside the boundary layer. The initial and boundary conditions for this system are (4a) (4b) (4c) (4d) where is the distance between the pool and the origin of the specified Cartesian coordinate system. Schematic Representation of (a) The Conceptual Physical Model (b) an section of a NAPL Pool 99 cross- . is the hydrodynamic dispersion coefficient in the vertical direction and is indicates that the total concentration first-order decay constant. is the aqueous concentration at the interphase (for a pure organic liquid it is equal to the liquid's aqueous corresponds saturation (solubility) concentration (Geller and Hunt. is the tortuosity [introduced by Carman (1937)].M. The decay term (aqueous plus sorbed solute mass) disappear due to possible biological transformation. Kollam – 691005 is the partition or distribution coefficient and is expressed as the ratio of solute concentration on the adsorbent to solute aqueous concentration at equilibrium. The governing two-dimensional partial differential equation considered is valid only for pools which are considerably wide in comparison to their length . is the longitudinal hydrodynamic dispersion coefficient. 2011 T. is the porosity.

M.(a) is a schematic representation of the conceptual physical model and Fig. The spatial and temporal derivatives in the governing equation can be written in the finite difference form as 100 . For convenience. College of Engineering.1 Spatial and temporal discretization In this study. For the special case of an averaged mass transfer coefficient can be replaced by the overall Sherwood number the local Sherwood number (8) 2. 2.(b) is a cross-section showing a typical NAPL pool of length and dissolved concentration . 24-27 Feb. 2011 T. the problem domain is divided into a finite difference grid. being the grid spacing in longitudinal direction and in the vertical direction. Sherwood number. Kollam – 691005 Fig.5th National Conference on Focussing on Advances in Civil Engineering (FACE). two dimensional solute transport is modeled using an implicit finite difference scheme. the following dimensionless parameters are introduced: (5a) (5b) (5c) (5d) (5e) (5f) (5g) (5h) The model equations (1) to (4) can be rewritten in terms of the dimensionless parametres as follows (Chrysikopoulos et al.. 1994): (6) (7a) (7b) (7c) (7d) can be considered as a local It should be noted that the dimensionless variable = . 2.K. To apply the finite difference method.

Kollam – 691005 (9a) (9b) (9c) (9d) where represents the old time step and the new time step. The sharpness of the concentration front or the degree to which the transport problem is dominated by advection. the oscillatory behavior is eliminated (Huyakorn and Pinder.1 Grid Peclet Number Spatial discretization leads to artificial oscillation in the numerical solution. College of Engineering. The unknown concentration at any node the present time step depends on the concentration at the adjacent nodes at this time level. This is especially true when there is a sharp concentration front or when the problem is advection dominated. It has been shown that when the grid spacing is such that = 0 and 2.K. 2011 T. the governing equation (Eq. can be measured by the grid Peclet number This is defined for a unidirectional flow field as (11) where α is the pore scale dispersivity of the porous medium. 24-27 Feb. The solution of the resulting simultaneous linear algebraic equations gives the unknown concentration at the various nodes at a given time instant. leading to a system of at linear algebraic equations at each time step. (6)) takes the form (10) Where the coefficients are (10a) (10b) (10c) (10d) (10e) Equation (10) is written for each active node in the problem domain. For purely advective problems → α. STABILITY CRITERIA 3.M. 101 . 3. Using equations (9a-d).5th National Conference on Focussing on Advances in Civil Engineering (FACE). 1983).

M. saturated. College of Engineering. 1994) is considered.5 and Courant number as 0. In this study.5th National Conference on Focussing on Advances in Civil Engineering (FACE). 3).2 Courant Number The Courant number is defined as (12) To obtain sufficiently accurate solutions. The same procedure is repeated at each time step. Gauss elimination method was used to solve the set of equations. it is generally required that the Courant number be less than or at the most equal to one. (13) The concentration contour for C=0. The coefficient matrix and the matrix with constants on the right hand side were developed for the desired level of discretisation. Concentration contours at different time periods are obtained. Fig. the Peclet number is fixed as 1. homogeneous porous media (Chrysikopoulos et al.7 A program was developed in MATLAB to formulate the system of equations and obtain its solution at each time step. 3 Comparison of the Semi-analytical Solution with the Finite Difference Solution 102 . a mathematical model developed for transient contaminant transport resulting from the dissolution of a single component non-aqueous phase liquid (NAPL) pool in two-dimensional. The analytical solution is given in terms of a single integral which can be easily determined by numerical integration techniques. Kollam – 691005 3. 24-27 Feb. 2011 T. MODEL VALIDATION For validation of the model developed. It is observed that the solution obtained using the numerical model closely agrees with the semi analytical solution (Fig. 4.K. An analytical solution was derived for a semiinfinite medium under local equilibrium conditions accounting for solvent decay..01 is plotted using equation (13) and the numerical model developed in this work.

Kollam – 691005 5. the concentration levels decrease and the position of the point of maximum concentration shifts away from the pool.6 and 7. 4 Contours of Dimensionless Concentration after 150 Days Fig. the higher the height of = 0. Careful inspection of these contours Aqueous Phase Liquid pool is located at reveals that the predicted dissolved dimensionless concentrations at a given vertical height increases with distance from the up-gradient end of the pool. Fig. This result was implies a decrease in the longitudinal dispersion expected because an increase in .illustrates dimensionless concentration profiles for three values of evident from this illustration that increasing the value of or equivalently decreasing the hydrodynamic dispersion coefficient in the vertical direction causes a decrease in the dimensionless concentration.M. it was assumed that the up-gradient or front end of the pool was located at a distance = 2 m from the origin of a preselected Cartesian coordinate system. unidirectional flow was considered. The higher the value of dimensionless peak concentration and the smaller the spreading of the solute. Furthermore. as shown in Fig. 24-27 Feb. at some distance beyond the down-gradient end of the pool.02 and = 1 is shown in Fig. College of Engineering. longitudinal and vertical dispersion cause the concentrations to decline with distance.4.6.5 illustrates the effect of normalized vertical distance from the pool on dissolved dimensionless concentrations. It is coefficient. RESULTS AND DISCUSSION In this study.2. the Non. For the dimensionless coordinate system employed in this work. 103 .9. a NAPL pool of length = 5 m at the bottom of a homogeneous aquifer under steady.5th National Conference on Focussing on Advances in Civil Engineering (FACE). it is clear that the dissolved concentration is sensitive to the value of . Contours of dimensionless concentrations of a conservative contaminant (non-sorbing. non-reacting) in the vertical to the pool plane is presented in Fig. Fig. The effect of on dimensionless dissolved concentration profiles at a normalized vertical . 2011 T. As the distance from the pool increases. By comparing Figs.K. a peak concentration is reached and further downstream.

500. Kollam – 691005 Fig. 6 Distribution of with for = 10. 125 Fig. 24-27 Feb. College of Engineering.M. 2011 T.5th National Conference on Focussing on Advances in Civil Engineering (FACE). 800 104 . 25. 5 Variation of with for Different Values of Fig. 7 Distribution of vs for = 400.K.

9. 9 Variation of with for Different Retardation Factors ( ) with and = 0.8 and Fig.5 = 0 (Solid Lines) Fig. for the case of concentrations are slightly lower due to solute decay (Fig. the dissolved dimensionless the dotted lines to 0 the concentrations decrease with increasing retardation factor.K.5th National Conference on Focussing on Advances in Civil Engineering (FACE).5).8). 24-27 Feb.M. 8 Variation of with for Different Retardation Factors ( ) with and = 0. for a decaying solvent the dissolved concentration distributions are dependent on the retardation factor at all times.9).1 At early times (T = 0. College of Engineering. At later times (T = 20). Fig.15 (Dotted Lines) at T = 0.15 (Dotted Lines) At T = 20 = 0 (Solid Lines) 105 . however. the magnitude of the retardation factor has no longer an effect on the dimensionless concentration distributions within the homogeneous aquifer for the case where = 0 (Fig. 2011 T. Thus. The solid lines correspond to = 0 (no decay) and = 0. Kollam – 691005 The effect of retardation factor on dissolved dimensionless concentration profiles for two values of is illustrated in Fig. but for 0 the dissolved concentrations are dependent on .

homogeneous porous media was capable of performing this task reasonably well. The model gives contours of dimensionless concentrations in the vertical to the pool plane for different points in time. Transport in Porous Media. M. Deshpande K. (1994). REFERENCES 1. Transactions of The Institution of Chemical Engineers. 3. Kollam – 691005 6. M.K. and Thomas H. CONCLUSIONS The numerical model developed for simulating the contaminant transport resulting from the dissolution of a single component non aqueous phase liquid (NAPL) pool in two-dimensional. Variation of dimensionless concentration with normalized distance in the direction of flow for different normalized distances in the vertical direction was plotted. Numerical modelling of three dimensional contaminant migration from dissolution of multi component NAPL pools in saturated porous medium.C. Mass transfer from non-aqueous phase organic liquids in water saturated porous media. 16. and Fyrillas M. 93-115. (1998). 4. Peclet number and retardation factors for ion exchange columns. The model can be extended considering heterogeneous media. 5. Industrial and Engineering Chemistry Fundamentals. Environmental Geology. and Lee. Hashimoto I. College of Engineering. Modeling the transport of contaminants orginating fron the dissolution of DNAPL pools in the presence of dissolved humic substances. V. 26. Water Resource Research. V.T. 213-218. 150-156. Chrysikopoulos C. Carman P. (1937).Y. 24-27 Feb. 38. 2011 T.V. V. Chrysikopoulos C. Geller J.R. (1964). concentration levels decrease and the position of the point of maximum concentration shifts away from the pool.(1993). Fluid flow through granular bed. (1995).M. 6.. It was observed that as the distance from the pool gets larger. and Hunt J. 157-165. 833-845.5th National Conference on Focussing on Advances in Civil Engineering (FACE). 15. and Chrysikopoulos C. 125-145. multicomponent species transport and three dimensional migrations. Transport in Porous Media. C. Tatalovich. Lee K. saturated. 29.B. It was found that the predicted dissolved dimensionless concentrations at a given vertical height increase with distance from the up-gradient end of the pool. 3..Y. The results obtained from this model exhibited a good match with available semi-analytical solutions. at some distance beyond the down-gradient end of the pool a peak concentration is reached and further downstream the longitudinal and vertical dispersion cause the concentrations to decline with distance. 106 . K. 2. Modeling of contaminant transport resulting from dissolution of NAPL pools in saturated porous media.

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