Multi-scale modeling of crystal-fluid interactions: state-of-the-art, challenges and prospects

We describe theoretical and conceptual approaches to treat crystal-fluid interactions across the scales in the communities studying mineral-fluid interactions for a variety of purposes, from understanding fundamental principles to geological reservoir characterization and environmental mitigation. We delineate basics of theory, recent breakthroughs, and challenges in modeling approaches from the atomistic scale to the mesoscale. Quantum Mechanics, Molecular Dynamics, Kinetic Monte Carlo and Voronoi computational geometry are covered. We discuss possible theoretical and conceptual developments to overcome those challenges toward more reliable predictive models. A special attention is given to the development of interfaces between the techniques addressing different scales.