Computer Simulations of Dependence of Adsorption Characteristics of Ethane on the Size of Graphite Micropores

Abstract

Thermodynamic properties, local density profiles, orientational distribution functions, as well as coefficients of translational and rotational diffusion of liquid ethane in slit micropores of graphite with a width of 9.5 to 38 Å were considered by computer simulation methods (Monte Carlo and molecular dynamics) at 200, 250, and 300 K. It was shown that all the properties change nonmonotonically with the increase of pore width up to 21 Å. In the interval of the micropores the orientations of the molecules in the adsorbed layers nearest to the walls depend strongly on the pore width.