On the Computer modelling of nanosystems

E. P. M. LEIVA; O. A. OVIEDO; P. VELEZ; M. ZOLOFF MICHOFF; J. A. OLMOS ASAR; M. M. MARISCAL; C. NEGRE; C. G. SÁNCHEZ

Pekín

Congreso; 60th Annual Meeting of the International Society of Electrochemistry; 2009

ISE

The advent of modern computational techniques has opened new horizons for the simulation of electrochemical nanometric systems. In the past, theoretical studies were restricted to the study of simplified models within statistical mechanics, where relevant interactions like many-body effect were ignored. On the other hand, molecular dynamics studies on the behavior of molecular systems were restricted to the range of nanosconds. In the present work we analyze some computational methods that will provide a breakthrough in the understanding of complex systems, as it is often the case of electrochemical ones. On one side, we present a computer-aided statistical mechanical analysis on the stability of electrochemically generated core-shell nanostructures. On the other side, we analyze the long term stability of nanowires by means of state-of-the art computational techniques.