Mineral-fluid reactions: from rocks to atoms. Computer simulations and models at different scales
A workshop on numerical modelling of mineral reaction kinetics It will cover basic modeling tools: ab initio, Molecular Dynamics (MD), Kinetic and equilibrium Monte Carlo (KMC and MC), Lattice Boltzmann (LB) techniques. These methods are frequently mentioned and used within the geochemical community. However, since they are not commonly taught in a typical geochemical curriculum of the universities, they also commonly treated as obscure “black box” methods. Therefore, the main goal of the workshop is to overcome this problem and provide a comprehensive overview of these techniques used to study kinetic processes at different scales. The workshop will consist of lectures followed by practical seminars with hands-on exercises. We start from the Lattice Boltzmann mass transport modelling at the rock pore scale, then move to the mineral-water interface processes understood by means of KMC and MC methods, then “zoom in” into the molecular reaction mechanisms at an atomistic levels. The lecture addressing the connections between the macroscopic rate laws and microscopic scale phenomena, and the corresponding “round table” discussion will finalize the workshop. The workshop is oriented to PhD students, postdocs and earlier carrier research scientists willing to learn and use simulation techniques for mineral-fluid reactions treated as interfacial phenomena. Our goal is to share our modelling experience with the geochemical community and establish interdisciplinary collaborations between the groups studying mineral reaction kinetics at different scales using a variety of computational and experimental techniques.