Ideal heterogeneous systems, simulations

We now compare the predictions of the GGM with the behavior observed through simulations for the ideal heterogeneous systems... 

Some of the systems where the symmetry is low and the number of atoms relatively high are those occurring in the field of heterogeneous catalysis. The combination of a surface of a (in the ideal case, semi-infinite) crystal and one or more finite molecules (maybe even together with the presence of some medium) makes the study of the chemical reactions on the surfaces of crystals very complicated. In Section 6 we saw that such studies are becoming possible but still only for the simplest reactions on fairly idealized surfaces. Moreover, the calculations explore mainly energetical aspects and not kinetic aspects of the reactions. This means also that the time scales that can be treated with quantum-mechanical molecular-dynamics simulations are much too small (10 -10 s) compared with those that often are relevant for chemical reactions. 

Because of the lack of a general theory of adsorption, computer simulations have greatly contributed to the understanding of adsorption on heterogeneous solids. Monte Carlo simulations have already shown their abihty to perform with the success in this area of research. In general, computer simulations are ideally suited to answer fundamental questions firom a theoretical perspective. Based on a microscopic model of the system, computer simulations... 

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