In recent years, molecular simulations have provided additional insights into the nanoscale behaviour of a wide range of lubricant additives, including OFMs. The adsorption energy of lubricant additives on metal oxide surfaces can be accurately determined with first principles methods such as density functional theory (DFT). However, due to its very high computational cost, DFT is typically performed in vacuum at zero temperature, and can only capture the enthalpy contributions to the adsorption free energy. For many surfactants at solid-liquid interfaces, entropy plays a central role in the adsorption process. These entropic contributions can be calculated using classical molecular dynamics (MD) simulations, which can be used to access much larger time and length scales than DFT.