Molecular Dynamics Study on the Selective Diffusion of H2S in Biogas Mixture inside Carbon Nanotube as Membrane

Enrichment of methane in biogas (often contains CH4, CO2 and H2S) has significant potential as an alternative energy source. Biogas purified and enriched in methane can be used for household applications, automobile fuel or electricity generation. Experiments about this separation are scarce because of the high toxicity of the hydrogen sulfide. Separation of CO2/CH4 mixture using different types of membranes such as zeolites, nanoporous carbons, molecular sieves, polymeric membranes is simulated by both Monte Carlo and molecular dynamics (MD) method, e.g. [1, 2] but there is a little knowledge about transport separation of H2S from this mixture. In this work we simulated the ternary mixture of CO2/CH4/H2S in carbon nanotubes (CNTs) as nanoporous carbon membranes and investigate the diffusion selectivity of H2S/CO2 and H2S/CH4 with respect to several H2S loadings