EQUILIBRIUM AND NONEQUILIBRIUM SIMULATION STUDIES OF FLUID ALKANES INBULK AND AT INTERFACES

State-of-the-art molecular dynamics (MD) methods are employed to study the properties of linear and branched fluid alkanes in bulk and at so lid/fluid interfaces. The fluids are modelled with a transferable inte rmolecular potential, whose effectiveness is demonstrated through calc ulations of the shear viscosity using equilibrium and non-equilibrium techniques. Monolayer and multilayer films of linear and branched alka nes, on both metal and graphite surfaces, are studied to understand th e effects of molecular architecture on the adsorption behaviour of the se molecules. Preferential adsorption of a component in a mixture of l inear and branched alkanes is also investigated. The parameters charac terizing the hydrodynamic boundary conditions of confined liquid alkan es under shear flow are determined using linear response theory and no n-equilibrium molecular dynamics (NEMD) simulations. The agreement bet ween the present simulations on fluid alkanes and available experiment al data is excellent.