Theoretical Analysis of Computer Simulations of Sorption in a Cylindrical Micropore

Abstract

The simulation of krypton in a cylindrical pore with atomically rough walls is reconsidered. Distributions of gas-gas, gas-solid and total energy are presented and discussed in terms of their ability to characterize the adsorbed phase, especially by assigning sorbed atoms to layers within the pore. The calculation of the chemical potential of the sorbed phase from the distributions of the total energy per particle is presented and an approximate method of splitting the chemical potential into contributions due to the gas-gas and gas-solid energies is suggested and tested against the simulation data. It is found that the approximation works reasonably well for coverages up to monolayer, but shows significant deviations from the simulated values at coverages corresponding to the nearly full pore.

Key Words:

• Cylindrical micropore
• krypton
• rough walls