Adsorption of Natural Gas Mixtures of Methane, Ethane, and Propane in Nanoporous Carbon: Fully Atomistic Numerical Studies

Natural gas (NG) is an interesting primary fuel; its larger-scale use is hindered by the difficulties of storing it under high pressures or low temperatures; a viable alternative is its storage via physisorption in porous materials. Most NG adsorption studies have focused on adsorption of pure methane, its primary component. Here we investigate the influence of heavier alkanes commonly found in NG (propane, ethane) on the adsorption process. We present the results of extensive molecular dynamics simulations of mixtures of methane-propane and methane-ethane at T = 300 and 400 K and P = 0-1500 bar in slit-shaped pores with interlayer spacings H = 8-20 angstrom. We observed that heavier hydrocarbons adsorb preferentially but remain mobile, which is promising for the intended application. We also solved a common problem with simulations of molecules with high adsorption affinity: the difficulty to determine their partial pressure. We developed an Arrheniustype relationship allowing the calculation of these partial pressures from relationships between energy distributions of the different molecules in the simulations in conditions where a direct determination of these is impractical or impossible.