Numerical simulation of the transport and speciation of nonconservative chemical reactants in rivers

Abstract

A computer model, previously used to simulate the transport of conservative chemical components in streams, has been used as a basis for a more complex model which includes the effects due to processes such as precipitation and sedimentation and adsorption onto stationary reactive surfaces which render the reactants nonconservative with respect to the flowing waters. The model uses, as before, the program MINEQL as a basis for the chemical equilibrium submodel. The physical transport submodel employs a convolution integral procedure, with an approximate form of the impulse function to solve a one‐dimensional convective‐diffusion equation. Although the model essentially assumes chemical equilibrium, a pseudokinetic treatment is necessary to deal with redissolution of precipitates and dissociation of surface species. Simple hypothetical examples are given to illustrate the operation of the model. The model is then applied to an experiment in which the base NaOH is injected into a creek draining an abandoned base metal mine. Concentrations of the metals Zn, Al, Cu, Fe, and Na in the flowing waters, expressed in terms of total metals and as suspended solids, are followed as a function of time and distance downstream. Significant sedimentation of the precipitates formed is evident, and the existence of substantial quantities of protons and/or metal ions, adsorbed on the streambed, is implied from the model calculations. The model was able to simulate successfully the major features observed. This simulation involved the simultaneous formation of five distinct precipitates and one surface species.