This article presents theoretical advances in computational modeling of dissolution at mineral-water interfaces with specific emphasis on silicates. Two different Monte Carlo methods have been developed that target equilibrium properties and kinetics in silicate-water dissolution. The equilibrium properties are explored using the combined reactive Monte Carlo and configurational bias Monte Carlo (RxMC-CBMC) method. The new RxMC-CBMC method is designed to affordably simulate the three-dimensional structure of the mineral with explicit water molecules. The kinetics of the overall dissolution process is studied using a stochastic kinetic Monte Carlo method that utilizes rate constants obtained from accurate ab initio calculations. Both these methods provide important complementary perspective of the complex dynamics involving chemical and physical interactions at the mineral-water interface. The results are compared to experimental and previous computational data available in the literature.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry