A grand ensemble Monte Carlo study of krypton adsorbed on graphite

Abstract

Computer simulations have been carried out along the 90·2 K isotherm for the adsorption of Kr on graphite. The grand ensemble Monte Carlo technique was used and the adsorbate and adsorbent were represented by widely accepted two body potentials. Additional runs were also carried out in which the third body force, due to the adsorbent substrate was introduced into the Kr-Kr potential. In agreement with earlier work, no stable commensurate phase could be found, and it is concluded that a further development of intermolecular potentials is required in order to achieve agreement between simulation and experiment.

The analysis of the data from MC runs employed conventional examination of distribution functions, the use of free energies as in earlier work, and also new methods, developed in the course of this work, for the examination of lateral distributions and snapshots.