Anoop gets awarded the Eimskip Doctoral Fellowship.

The interface between water and solid surfaces are difficult to simulate accurately and explicitly at the atomic level. A particularly challenging case is the electrocatalytic environment which involves mobile ions which respond to the accumulation of charge on the solid surface. Furthermore, near the surface the water forms more ordered structures which extend into the liquid phase and an accurate and explicit description of the hydrogen bonding network is required to describe the phase transition. In this project we propose to apply and further develop a sophisticated hybrid simulation method where electronic structure theory is used to describe the surface and first few layers of water and a flexible and polarizable potential function to describe liquid water. The proposed framework will be used to model flat and irregular solid/water interfaces and admolecules relevant to oxygen reduction and hydrogen evolution reactions at the interface at a greatly reduced computational cost as compared to full ab initio molecular dynamics, allowing for a longer time scale simulations and more accurate sampling for thermodynamic averages. Furthermore, the simulations will include an implicit description of the ions in the electrolyte allowing for the control of surface charge, hence the applied potential in the system.