Mineral surfaces influence many geochemical and environmental processes, including ion adsorption, dissolution, charge transfer, and surface-catalysed reactions. Their structural and chemical properties determine their reactivity, stability, and interaction with aqueous solutions, and these features can be modelled at the atomistic level with an appropriate computational setup.
In this project, you will use atomistic simulations based on empirical force fields and/or density functional theory, to investigate the structure, stability, and reactivity of selected mineral surfaces. You may analyse the influence of defects, different surface terminations, and adsorption mechanisms. The resulting insights will help interpret experimental observations and contribute to improved models for geochemical reactivity in natural and engineered environments.
Advisors: Dr. Michelle Ernst, Prof. Sergey Churakov
University: BE