Quantum statistical thermodynamics of adsorbed monolayers

In this study, adsorption isotherms have been constructed for adsorbed monolayers composed of neon. A quantum distribution function theory was presented and implemented in order to compute the chemical potential of the system as a function of the density of the adsorbed material. The quantum partition function in the canonical ensemble was written in its path integral representation with the path expanded in a Fourier series and the multidimensional integral obtained in this representation was solved using Monte Carlo integration techniques. The test particle insertion method was modified by J-walking Monte Carlo algorithm to construct the classical adsorption isotherms. The quantum adsorption isotherms were compared with classical isotherms and the differences explained in terms of quantum effects were presented. The quantum internal energy and kinetic energy were computed and compared with the classical analogous. Also the average potential energy was computed. (Abstract shortened by UMI.).