Numerical evaluation of multicomponent cation exchange reactive transport in physically and geochemically heterogeneous porous media

摘要

Experimental evidence and stochastic studies strongly show that the transport of reactive solutes in porous media is significantly influenced by heterogeneities in hydraulic conductivity, porosity, and sorption parameters. In this paper, we present Monte Carlo numerical simulations of multicomponent reactive transport involving competitive cation exchange reactions in a two-dimensional vertical physically and geochemically heterogeneous medium. Log hydraulic conductivity, log K, and log cation exchange capacity (log CEC) are assumed to be random Gaussian functions with spherical semivariograms. Random realizations of log K and log CEC are used as input data for the numerical simulation of multicomponent reactive transport with CORE~(2D), a general purpose reactive transport code. Longitudinal features of the fronts of reactive and conservative species are computed from the temporal and spatial moments of depth-averaged concentrations. Monte Carlo simulations show that: (1) the displacement of reactive fronts increases with increasing variance of log K, while it decreases with the variance of log CEC; (2) second-order spatial moments increase with increasing variances of log K and log CEC; (3) uncertainties in the mean arrival time are largest (smallest) for negatively (positively) correlatedrnlog K and Log CEC; (4) cations undergoing competitive cation exchange exhibit different apparent velocities and retardation factors due to both physical and geo-chemical heterogeneities; and (5) the correlation between log K and log CEC affects significantly apparent cation retardation factors in heterogeneous aquifers.