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 Å. 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 Arrhenius-type 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.
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