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By Gadi Rothenberg

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92, 285. M. (2002) Snapshots of a working catalyst: possibilities and limitations of in situ spectroscopy in the field of heterogeneous catalysis. Chem. , 97. C. (2003) Integrated Design and Simulation of Chemical Processes, Elsevier, Amsterdam, ISBN 0444829962. 57 Burello, E. and Rothenberg, G. (2006) In silico design in homogeneous catalysis using descriptor modelling. Int. J. Mol. , 7, 375. , Serna, P. and Moliner, M. (2005) Integrating highthroughput characterization into combinatorial heterogeneous catalysis: unsupervised construction of quantitative structure/property relationship models.

4 Further Reading The third type of modeling deals with catalyst descriptors, structure/activity and structure/property relationships [57,58]. There are various levels of catalyst descriptors, ranging from very simple ones based on composition parameters (in heterogeneous catalysis) or connectivity matrices (in homogeneous catalysis) to ones based on high-level quantum computations and thermodynamic calculations. Like other modeling methods, descriptor models are often used for explaining the behavior of catalytic systems.

Conversely, when Ea is greater than $5 kcal molÀ1, we say that the reaction is chemically controlled. Somewhat embarrassingly, the pre-exponential factor A does not have a clear physical description. It is attributed to entropy changes and other factors, such as substrate orientation. Typical values for A range from 1011 to 1014 sÀ1 for first-order reactions. As the exponent in the Arrhenius equation is a pure number, the units of A are the same as those of k. Indeed, strictly speaking, the Arrhenius equation applies only to gas-phase reactions.

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