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

A. TouzikCorresponding Author Contact Information, E-mail The Corresponding Author, a, b, H. Hermanna, K. Wetziga

aInstitute for Solid State and Materials Research Dresden, P.O. Box 270116, D-01171 Dresden, Germany
bResearch Institute for Physical and Chemical Problems, Minsk, Belarus


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.

Author Keywords: Monte-Carlo , kinetic Monte-Carlo , distributed applications , Component Object Model , potassium fulleride , rubidium fulleride , nanostructures

Corresponding Author Contact InformationCorresponding author.