The study focuses on molecular dynamics simulations using LAMMPS to investigate the properties of functionalized graphene in aqueous solution. The main goal is to analyse the TBR trend with the degree of functionalization, as well as to compare the analogous simulation results with experimental data obtained by the Institute Lumiere in Lyon using Ultra fast time-resolved optical spectroscopy. Graphene is known for its high thermal conductivity and its thermal properties are very much dependent on the environment around it. Through functionalization, the graphene surface is chemically modified by attaching different functional groups, in particular hydroxyl groups, and this changes its intrinsic properties, such as thermal conductivity and its interactions with water molecules.