Molecular Dynamics Simulation of Phase Transitions in Binary LJ Clusters

In recent years, there has been a great growth of research on atomic and molecular cluster systems. The development of new experimental techniques1−4 allow the spectroscopic characterization of clusters together with the development of new algorithms and increased speed of computers making the realistic simulations of clusters possible allow a better understanding of clusters. Clusters form a bridge between the microscopic world of individual atoms or molecules and the macroscopic world of bulk materials. Many researchers have performed studies to identify variations in the properties of clusters as a function of cluster size, developing an improved microscopic-level understanding of hydrogen bonding and other solvation phenomena. Clusters also provide a information between topology of the potential energy surface and the underlying dynamics and thermodynamics at a level of detail that is not possible for bulk systems. Furthermore, clusters provide a profound insight into studies like glass formation and protein folding. The number of atoms or molecules in clusters varies from 4-5 to a few hundred. Most of the atoms can be placed on the surface where the local ordering can vary significantly from one atom to another resulting in deviations from homogeneity. This is reflected in the dynamic properties of clusters; especially when they are heated, they change from a solid-like structure to a liquid-like structure where the ∗Corresponding author