Presenting original research papers and comments, originating from this world renowned series of meetings in physical chemistry, chemical physics and biophysical chemistry.
Purchasing an Individual Volume
Purchase a recent Faraday Discussion as an individual volume
Journals archive purchasers
Non-journals archive purchasers
- Purchase article PDF [£27 + taxes]
- Purchase article PDF member offer [£5 + taxes]
Free access
Paper
Faraday Discuss., 1996, 104, 17 - 36, DOI: 10.1039/FD9960400017
Equilibrium and non-equilibrium simulation studies of fluid alkanes in bulk and at interfaces
Christopher J. Mundy, S. Balasubramanian, Ken Bagchi, J. Ilja Siepmann and Michael L. Klein
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.
RSS feed
