Mj. Bojan et Wa. Steele, THEORETICAL-ANALYSIS OF COMPUTER-SIMULATIONS OF SORPTION IN A CYLINDRICAL MICROPORE, Molecular simulation, 17(4-6), 1996, pp. 303-315
The simulation of krypton in a cylindrical pore with atomically rough
walls is reconsidered. Distributions of gas-gas, gas-solid and total e
nergy are presented and discussed in terms of their ability to charact
erize the adsorbed phase, especially by assigning sorbed atoms to laye
rs within the pore. The calculation of the chemical potential of the s
orbed phase from the distributions of the total energy per particle is
presented and an approximate method of splitting the chemical potenti
al into contributions due to the gas-gas and gas-solid energies is sug
gested and tested against the simulation data. It is found that the ap
proximation works reasonably well for coverages up to monolayer, but s
hows significant deviations from the simulated values at coverages cor
responding to the nearly full pore.