Computer Applications in Catalysis Research

Figure 6.1 Computer applications in catalysis research range all the way from understanding the role of molecular active intermediates to large-scale process simulations.

Figure 6.1 summarizes the key areas of computer applications in catalysis research. Note that this chapter does not cover reactor and process simulations, although of course these are performed using computers, and are essential for designing industrial catalytic processes. Textbooks on chemical engineering discuss these subjects in depth [2]. 

The methods described in this section were instrumental in the early computational modeling of homogeneous catalysis [34, 37], and are in a number cases the base of more accurate methods described later in this chapter. In any case, the qualitative accuracy they provide makes them of little application in present day research, with the only possible exception of the extended Hiickel approach. 

The application of molecular modelling methods(MMM) to catalysis research have led to great advances in the fundamental understanding[l]. The recent developments in the computer hardware partly forms the cause of the success, whereas the user-friendly software availability is a major cause. Specific emphasis in this paper will be on the application of these techniques to zeolite research. Unlike several other heterogeneous catalysis, zeolites are highly crystalline and well characterized materials. The surfaces amenable for molecular approach and the catalytic active sites in zeolites are reported without any ambiguity. 

This book presents an updated account on the status of the computational modeling of homogeneous catalysis at the beginning of the 21 st century. The development of new methods and the increase of computer power have opened up enormously the reliability of the calculations in this field, and a number of research groups from around the world have seized this opportunity to expand enormously the range of applications. This text collects a good part of their work. 

Contemporary Boron Chemistry contains 80 reports in nine chapters. Clearly, since much research is interdisciplinary in nature, our decision to include a report in one particular section rather than another was sometimes an arbitrary one. With this caveat in mind, the sections are as follows Applications to Polyolefin Catalysis Materials and Polymers Medicinal Applications Cluster Synthesis Carboranes Metallaboranes Metallaheteroboranes Organic and Inorganic Chemistry of Mono- and Di-boron Systems and Theoretical and Computational Studies. 

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