The synthesis of graphene, an atom thick material with outstanding properties, triggered the renewed search for other layered materials, giving rise to the so-called 2D materials area. Although many of graphene properties are well understood, its wettability has been object of discussions due to conflicting data reported in the last years, with contamination by hydrocarbons being argued to be a main cause of this apparent conflict about how liquids behave on its surface. In recent years others 2D materials besides graphene have been of object of a large number of theoretical and experimental works. In this project we intend to study through fully atomistic simulations, the effects of molecular contaminations on the wettability of several 2D systems, such as; graphdiyne, hexagonal boron-nitride and molybdenium disulfide. We will use a multi-scale approach combining classical and quantum molecular dynamics methods.
News published in Agência FAPESP Newsletter about the scholarship: