Numerical recipes in C (2nd ed.): the art of scientific computing
Numerical recipes in C (2nd ed.): the art of scientific computing
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Water-rock interactions in sediments are driven by the state of disequilibrium that persists among solids and solutes due to changing temperature and stress conditions, and advective and diffusive influx and efflux of solutes. Water-rock interactions bring about changes to sediment composition and texture through a complex chemical reaction network. These reactions can be divided into two types: solid-solute and solute-solute.Reactions of solids and solute are kinetic, i.e., they depend on compositions of solids and water, temperature, pore water pressure, and stress. Speciation among solutes are described by thermodynamic relations that depend on water composition and temperature. Both reaction mechanisms, mediated by pore water, are strongly interdependent.WRIS.TEQ is a comprehensive Reaction-Transport-Mechanical (RTM) simulator that accounts for multi-mineralic water-rock interaction mechanisms of kinetics and thermodynamics, and mass transfer due to advection and diffusion. Moreover, the simulator's dynamic compositional and textural model based on a composite-media approach allows self-consistent evolution of sediment composition and texture due to water-rock interactions. Thus, the program can be used to make reliable predictions of sediment alteration due to water-rock interactions at the level it was previously not possible.This article describes the fundamentals of water-rock interaction and composite medium models used in the simulator WRIS.TEQ, and how the program is constructed. The utility of the program is demonstrated by simulated diagenetic alteration of sediments composed of complex mineralogy and heterogeneity.