Atomistic simulation of separation of hydrogen and hydrocarbons in carbon nano tubes

Full Text:As an important research direction in nano-science and nano-technology, carbon nano tubes have aroused great interest: due to their unique structure and stability. We are studying the transport and separation of hydrogen and hydrocarbons mixtures, which is of considerable research interest in the chemical and pharmaceutical industries. Computational methods, such as molecular Dynamics or Monte Carlo simulation, have been widely applied to determine the nature of the diffusion of molecules inside carbon nano tubes. Transport phenomena in carbon nano tubes depend on the pore size, the pore network structure, the molecule dimensions, the temperature of the gas mixture and the interaction bets-Fen the transported mixture and the tube. The solid tube is modeled using the Brenner (Bond-Order) potential energy which can model intermolecular chemical bonding in a variety of small hydrocarbons as well as graphite. I will present a molecular dynamics simulation of diffusion of methane molecules inside carbon nano tube, and find obtain the apparent diffusivity values