Understanding the interaction between biomolecules and inorganic surfaces at the single-molecule level and on very short time-scales is a fundamental challenge. We employ a theoretical approach using atomistic molecular dynamics simulations to examine how biomolecules interact with a range of different model diamond surfaces on the molecular level (Fig. 1). We examine the structural and dynamical properties of water/ions close to diamond surfaces of different crystal orientation i.e (100), (111) and (110) and surface termination i.e. H- vs. O- in order to gain a fundamental understanding of how the underlying structure and chemistry can influence the interfacial properties. We also examine the adsorption of biomolecules of interest to the different surfaces. These studies will assist in optimising the urface for enhanced chemical selectivity and specificity in diamond electrochemical and pore-based devices.

Fig. 1: Diamond slab immersed in water/ion solution.