Simulating the in situ oxidative treatment of chlorinated ethylenes by potassium permanganate

Abstract

Several laboratory and field studies have demonstrated the potential viability of oxidation schemes using MnO4− for the in situ treatment of source areas, which are contaminated by chlorinated ethylenes (PCE, TCE, and DCE). Chemically, the chlorinated ethylenes are oxidized to CO2, Cl−, and MnO2. The goal of this study was to develop a theoretical framework for the chemical and physical processes involved. To this end, a computer model was created to simulate the coupled processes of nonaqueous phase liquid (NAPL) dissolution, chemical reactions, and solute mass transport in the in situ chemical oxidization scheme. The model incorporates a kinetic description of reactions between the MnO4− and the chlorinated ethylenes and the rate of dissolution of the NAPL. A Strang operator‐splitting method, which coupled the different physical and chemical processes and an exponentially expressed solution of the kinetic equations, led to a significant speed up in the solution process. The products were calculated based on the stoichiometry of the reaction. We demonstrated the capabilities of this code using already published results of column, test cell, and field experiments. Generally, the simulated results matched well with experimental measurements. The computer model provides a useful tool for assisting in the design and the prediction of the oxidization processes under field conditions.