Dissolution of silicate minerals is of great importance for many geological and industrial applications and, thus, has been experimentally studied for several decades. A long-standing problem associated with experimental studies is the presence of intrinsic rate variance that can be attributed to spatio-temporal variations of reactive site density [1]. Identification and separation of the sources causing these variations is not a simple task due to technical limitations of analytical methods. However, we believe that it can be successfully approached by using modeling techniques closing the gap between single reaction mechanisms studied by ab initio and Molecular Dynamics (MD) calculations and experimental observations at the micro-scale. Kinetic Monte Carlo (KMC) methods can be applied for reasonably large systems and time scales, and thus, are well-suited for that purpose. The long-term aim of this work is to develop a comprehensive stochastic model of silicate dissolution, integrating various kinetic information obtained at different scales. In this study, we employ KMC to model dissolution of quartz, used as a simple example for silicates. Then, we test the effects of various kinetic factors that influence site reactivity. Finally, we discuss some key problems associated with this approach, such as the optimal number of model parameters and the minimal representative system size.[1] A. Luttge, R.S. Arvidson and C. Fischer (2013), Elements 9(3), 183-188

Modeling silicate dissolution at micro-scale using kinetic Monte Carlo approach: A case study with quartz

247th National Meeting (2014)

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