Date of Award

Fall 2002

Project Type


Program or Major


Degree Name

Doctor of Philosophy

First Advisor

Howard R Mayne


Using Monte Carlo simulation techniques, we have determined thermodynamic and structural properties of argon-xenon and argon-krypton mixed noble gas clusters modeled by the Lennard-Jones potential. The efficiency and reliability of the simulations were enhanced through the implementation of an advanced sampling technique, the parallel tempering method. Results have been obtained over a wide range of temperature for all binary mixed cluster species containing up to fourteen atoms.

A primary focus in this work was the calculation of cluster free energies and other entropic thermodynamic quantities. These were obtained from simulations by calculating the cluster partition function through strategies involving potential scaling and thermodynamic integration. Using the free energies and other properties, clusters were compared in the context of chemical reaction thermodynamics. The associated trends were interpreted in terms of cluster structural characteristics.