Review of the current status and challenges for a holistic process-based description of mass transport and mineral reactivity in porous media

Reactivity of minerals is controlled by chemical processes at mineral-fluid interfaces acting at different time- and length scales. Various modeling ap-proaches are available to characterize scale-specific aspects of mineral-fluid interfacechemistry. Most fundamental aspects of mineral reactivity are provided by atomic scalesimulations. Several attempts have been made to interpret macroscopic observationbased on atomic scale simulations alone. Many of them have failed however, becauseof neglecting the pore scale transport phenomena. Pore scale simulation, provide anelegant way to link idealized nanometer scale atomistic description of mineral reactiv-ity with structural and compositional heterogeneities of natural systems. The mainchallenges are the spatial and temporal coupling of physical models and the upscalingof transport parameters for the macroscopic interpretation of the system behavior.This paper summarizes the current molecular-scale knowledge on mineral-fluid inter-face chemistry, obtained from complementary coarse-grain simulation approaches.Using the most recent developments in this field, we highlight the complexity andchallenges of the pore-scale modeling and suggest a roadmap for the process-baseddescription of mineral dissolution/precipitation across different scales.