General-purpose distributed software for Monte Carlo simulations in materials design

A new distributed application for conventional and kinetic Monte Carlo simulations is developed. The application components are based on Microsoft’s component object model architecture, which is one of the most widely used component technologies. Modern software development techniques allow to take advantage of distributed processing as well as enhanced robustness and flexibility. Two examples illustrate use of the application in materials engineering and nanotechnology research. Kinetic Monte Carlo methods have been used to simulate structural transformations in fullerene layers during electrochemical intercalation with alkali-metal ions. In the second example electrochemical metal deposition on fullerene-based substrates is simulated.