1. Background and fields of application

The geochemistry of water, whether natural or resulting from industrial activities, represents a complex set of reactions in solution, exchange with the atmosphere, dissolution/precipitation of minerals and sorption. Understanding, quantifying and predicting such systems requires a modeling approach based on experimental thermodynamic databases on the one hand, and hydro-geochemical software on the other. The latter are relatively common numerical tools that operate in two complementary modes. The first is a static mode that calculates the speciation (distribution) of chemical species for a given gas/solution/solid system, e.g. pH, amount of dissolved oxygen, sorbed proportion of a heavy metal, and much more. The second mode is dynamic. It simulates the evolution of the initial system over time when subjected to one or more disturbances, such as a rise in temperature, a variation in the...