Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces

Abstract

State-of-the-art molecular dynamics (MD) methods are employed to study the properties of linear and branched fluid alkanes in bulk and at solid/fluid interfaces. The fluids are modelled with a transferable intermolecular potential, whose effectiveness is demonstrated through calculations of the shear viscosity using equilibrium and non-equilibrium techniques. Monolayer and multilayer films of linear and branched alkanes, on both metal and graphite surfaces, are studied to understand the effects of molecular architecture on the adsorption behaviour of these molecules. Preferential adsorption of a component in a mixture of linear and branched alkanes is also investigated. The parameters characterizing the hydrodynamic boundary conditions of confined liquid alkanes under shear flow are determined using linear response theory and non-equilibrium molecular dynamics (NEMD) simulations. The agreement between the present simulations on fluid alkanes and available experimental data is excellent.