THEORETICAL-ANALYSIS OF COMPUTER-SIMULATIONS OF SORPTION IN A CYLINDRICAL MICROPORE

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.