Principios básicos de la modelización geoquímica directa e inversa

Abstract

Geochemical modeling consists in the application of thermodynamic and physicochemical principles in the hydrogeochemical systems interpretation. It has been developed following two different approaches: a) inverse modeling (or mass balance calculations), which uses observed chemical and isotopic data from waters and rocks to identify geochemical reactions responsible of them, in a quantitative way; and b) forward modeling, which attempts to predict water compositions and mass transfer that can result from hypothesized reactions, from observed initial conditions on water-rock system compositions. Both of them have intrinsic uses and limitations which drive to their use in specific problems. For systems with adequate chemical, isotopic, and mineralogic data, the inversemodeling approach of speciation and mass-balance modeling provides the most direct means of determining quantitative geochemical reaction models. In contrast, for systems with missing or inadequate data, reaction-path modeling provides an a priori method of predicting geochemical reactions. In some cases it is useful to combine forward modeling with the results from inverse models. The mass-balance results determine the net mass transfer along the flow path, but these results are only partially constrained by thermodynamics. The forward modeling can be used both, to prove thermodynamic consistency for them, and to predict water quality at points where there are no enough data. Recent advances in geochemical modeling are focused on finding the most efficient numerical procedures for coupling geochemical reaclions (both equilibrium and kinetic) with the hydrodynamic transport equations in compositionally-complex systems, on uncertainty analysis, and on model validation for actual geochemical systems.