(155b) Deciphering the Complex Fluid Phase Behavior in Nanoporous Materials

Deciphering the complex fluid phase behavior under confinement is critical in numerous energy and environmental related applications. For instance, the greater fundamental understanding of various reservoir fluids confined in geological nanoporous media could significantly advance the current technologies aimed towards enhancing the hydrocarbon recovery from unconventional resources (e.g., shales) and storing fluids such as carbon dioxide in these resources. In present investigation, a coupled grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulation techniques were used to provide the fundamental explanation to a complex adsorption and diffusion behavior of various linear and non-linear organic moieties (including n-hexane, n-heptane, cyclohexane and methyl-cyclohexane) confined in silica nanopore(s). The adsorption and diffusion of linear and non-linear organic species exhibit stark differences largely influenced by the dominating intermolecular interactions originating from the internal pore surfaces, and the steric effects.