Simulation in Electrochemistry

In many macroscopic systems, the massive behavior is a convoluted answer to many microscopic features of the system. For example, the catalysis of the electrooxidation of an organic molecule may be generated by some local arrangement of atoms on a catalyst, defined at the atomic level. If some hypotheses are available to explain the enhancement of the reaction, this can be checked by inserting these hypotheses in the model. In a first approximation, a qualitative explanation is often sought. If this is 

Fundamentals of Electrochemistry, Second Edition, By V. S. Bagotsky Copyright 2006 John Wiley Sons, Inc. 

Another possible use of atomistic simulations would be the possibility of checking the simplest phenomenological approaches, that is, to validate an alternative description of the system based in a simpler mathematical description. 

Depending on whether or not stochastic features are introduced in the simulation procedure, simulation methods are sometimes classified as stochastic or deterministic. Although the second term is usually applied to methods related to the numerical solution of Newton s equations, the first term is applied to a wide variety of simulation metfiods. 

In tfiis chapter we address first the electrochemical application of the more familiar method of molecular (or atom) dynamics, and later turn to consider Monte Carlo methods, in each case giving a short introduction that should motivate the reader to pursue reading more specific works. Although the present research field is relatively new, the investigations are already too extensive to review in detail in a single chapter. For this reason, we discuss here the more extended research branches in the field and present a few representative examples. The application of simulations applied to nanostructuring problems is discussed in Chapter 36 liquid-liquid interfaces have been addressed by I. Benjamin (1997). 

---

Brltz, D. "Digital Simulation In Electrochemistry", Springer Verlag Berlin, 1981. 

D. Britz, Digital Simulation in Electrochemistry, 2nd edn.. Springer-Verlag, New York, 1988. 

Britz, D., Digital Simulation in Electrochemistry, Springer-Verlag, Berlin, 1981 and MacDonald, D., Transient Techniques in Electrochemistry, Plenum Press, New York, 1977. Both of these books contain copious details concerning electrochemical simulations. Although these texts are extremely mathematical (as all simulation work has to be), the basic concepts are not too difficult to follow. The application notes to Condecon (see URL on page 301) are also a feast of detail. 

Britz D (2005) Digital simulation in electrochemistry, 3rd edn. Springer, Berlin... 

Dieter Britz Digital Simulation in Electrochemistry, Lect. Notes Phys. 666, 1-4 (2005) www.springerlink.coD -c- Springer-Verlag Berlin Heidelberg 2005... 

Britz D., Digital Simulation in Electrochemistry, Springer, Berlin (1988)... 

Britz D (2005) Digital Simulation in Electrochemistry Springer, Berlin Heidelberg New York, p El... 

---