Application of the J-walking formalism to the test particle method: adsorption isotherms for atomic monolayers

Abstract

By implementing the J-walking formalism within the test particle method, adsorption isotherms for various Lennard-Jones systems were constructed. The method decreases the uncertainties in the average thermodynamic values by approximately one order of magnitude and substantially increases the percentage insertion of the ghost particle. The adsorption isotherms showed that at low temperatures the amount of adsorbed material seems to be independent of the vapour pressure of the gas if attractive forces dominate the system. On the other hand, systems dominated by repulsive forces show the usual type B behaviour for adsorption isotherms. The equation of state is used to confirm these results.