ABSTRACT
In recent years considerable progress has been made to design and characterize nanoporous materials to make them obtainable for variety of applications from medicine to catalysts. However, it is evident that nanoporous materials are complex in character due to their disordered pore structure and different surface characteristics; in addition, the methods used for their analysis are sometimes old and based on oversimplified concepts. Furthermore, considerable caution should be exercised prior to the interpretation of the experimental data and their deviations. Hence, there is a need for molecular modeling to resolve issues before the synthesis. Thus, more advanced simulation procedure is now available for the designing of the nanoporous solid comprising with their application to the specific field. Again, simulations now face serious challenges. In particular, contemporary materials are becoming so complex that it may soon be impossible to generate models that are sufficiently realistic to describe them adequately. Structural complexity evolves during synthesis, and therefore one way of capturing such complexity within atomistic models is to “simulate synthesis.” The whole idea of this book is to show how simulation can help support the bench chemist in the experimental process starting from synthesis, characterization, and reaction to establish a smart, tailor-made material for a specific application.
