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A multiple species transport model with sequential decay chain interactions in heterogeneous subsurface environments
Author(s) -
McNab W. W.,
Narasimhan T. N.
Publication year - 1993
Publication title -
water resources research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.863
H-Index - 217
eISSN - 1944-7973
pISSN - 0043-1397
DOI - 10.1029/93wr00964
Subject(s) - discretization , linearization , computer science , transformation (genetics) , finite difference , biological system , groundwater , groundwater flow , mathematical optimization , mathematics , algorithm , chemistry , nonlinear system , aquifer , geotechnical engineering , physics , engineering , mathematical analysis , biochemistry , quantum mechanics , biology , gene
The spatial and temporal distribution of solutes in groundwater is controlled by several physical and chemical processes. Among the chemical processes, sequential degradation phenomena play an important role in determining the fate of radioactive materials and certain types of organic compounds. We present a numerical model designed to evaluate the simultaneous transport and kinetically controlled sequential degradation (straight and branched chains) of several dissolved components in groundwater systems. The model utilizes a two‐step quasi‐linearization algorithm to solve the equations of chemical transport and transformation. The transport equations are solved explicitly using the integral finite difference method. The chemical transformation equations are solved using an implicit finite difference (in time) algorithm for each volume element in the discretized flow domain. Although this algorithm is designed to solve problems involving first‐order kinetics, it may be modified in certain instances to accommodate rate mechanisms other than first order. The chemical transformation module and the transport module are coupled via a source/sink term in the transport equation. This combination results in a numerical code that is computationally efficient. We have found that the model yields solutions which are in excellent agreement with available analytical solutions. Solution of a test problem based on the sequential degradation of the pesticide aldicarb demonstrates that the model can provide useful insights into the fate of solutes subject to certain degradation regimes in heterogeneous groundwater systems. Although the illustrative examples presented are one dimensional, the model itself is capable of handling two‐ and three‐dimensional problems. In addition, the modular structure of the model is built upon user‐specified chemical reactions. This allows for flexibility in problem definition, which may accommodate both reversible and irreversible reactions.