Recent growing interest in the mineral-water system has been fueled partially by the use of quantum mechanical calculations and Molecular Dynamics (MD) simulations. Detailed information about the reaction mechanism is largely derived from such studies. However, due to the heterogeneity of surface structure a large number of possible reactions can occur. Thus, the prediction of dissolution mechanisms is often ambiguous. Here, Kinetic Monte Carlo (KMC) methods offer a complementary tool, integrating results from ab initio and MD calculations. KMC allows testing of potential dissolution controls by comparison of the simulated surfaces with those experimentally observed. The maximal predictive power of the KMC method is achieved if fully developed all parameters can be adopted from a first-principles treatment. Here, we discuss these approaches and present detailed results from KMC simulations for mica and quartz structures that represent two contrasting cases with respect to anisotropy and structural complexity.

QM-parameterization of Kinetic Monte Carlo models for silicate dissolution

245th National Meeting (2013)

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