A canonical Monte Carlo technique for realistic simulation of gas-solid interfaces

We present a canonical Monte Carlo technique for simulating gas-solid inter faces, which is equivalent to the grand canonical Monte Carlo technique. In the method, both the adsorbed-phase and the gas-phase are simulated wherea s in conventional methods only the adsorbed-phase is simulated. Due to the heights of the computational boxes, the method is free from the artificial effect which is uncertain in conventional methods. The reliability of the m ethod is demonstrated by comparison with the results of a grand canonical M onte Carlo study for an isotherm of argon layers on a continuum graphite. I t appears that the method is more realistic and effective in equilibrating the system.