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MOLECULAR DYNAMICS OF ATOMIC CLUSTERS: AN OBJECT ORIENTED APPROACH

The purpose of the project was to develop a graphical user interface (GUI) to simulate and display the interactions of a small amount of atoms in a cluster, specifically with interactions defined by a pairwise Lennard-Jones potential energy. Another goal of the project was to design the coding of the program in such a way that it would reflect how the various parts of the program interacted with each other. To this end four classes were developed: an atom, a cluster, a base simulation, and a molecular dynamics Lennard-Jones simulation. The atom class contained all the information that was necessary for the simulations, such as the potential energy of the atom. The program was designed with the ability to add new types of simulations, with no need to significantly modify the GUI code. In the GUI program the ability to watch the simulation as it takes place was introduced, as well as the ability to modify how the atoms themselves appear. Results are presented for a specific system, a cluster of rare gas atoms. A histogram of the potential energy is bimodal for a small (N appprox. 30-200 atom) cluster, a quantitative measure of the two qualitatively different regions--surface and bulk.