Ab-initio quantum mechanical calculations of water-rock interactions: adsorption and hydrolysis reactions

Abstract

The methodology of non-empirical ab-initio quantum mechanical calculations is used to elucidate the atomic processes occurring during water-rock interactions. The ability to deal with transition state theory in a non-empirical way in geochemical reactions is described. Based on new ab-initio results, a mechanism for the dissolution of quartz is proposed and tested. The new results predict a non-trivial isotope kinetic effect for the dissolution reaction, which can be tested in future experiments. -from Authors