Simulation of the nucleation and growth of simple clay minerals in weathering processes: The NANOKIN code

摘要

We present a numerical approach which accounts for nucleation, growth and/or resorption of particles of fixed composition in aqueous solutions, and which involves functionalities suited to the formation of simple clay minerals in weathering processes, such as: formation of non-spherical particles, heterogeneous/homogeneous nucleation, several growth laws, precipitation resulting from the dissolution of primary minerals. The overall model is now embedded into a new numerical code called NANOKIN, in which several optimization procedures have been introduced in order to allow long dynamics to be followed. NANOKIN was applied to the precipitation of Al- bearing minerals from aqueous solutions: halloysite, kaolinite and Ca-montmorillonite. It allowed us to propose a stable scheme for the competitive precipitation of halloysite and kaolinite under two different types of initial conditions: (1) a given initial super-saturation state of the aqueous solution; (2) progressive super-saturation resulting from the kinetic dissolution of the minerals from a granitic rock under weathering conditions. Both yield particle sizes in the micron range, but with distinct crystal size distribution functions. The interplay between kinetic and thermodynamic effects is discussed.