Aided Catalyst Design

Supercritical Carbon Dioxide Aided Catalyst Design, its Characterisation and Behaviour in Reacting Environment... 

Time-saving catalyst development by computer-aided catalyst design. 

This example of side-chain alkylation of toluene with methanol serves not only to demonstrate the interaction between basic and acidic centers in a zeolite but also to illustrate another type of zeolite catalysis or of catalysis in general. The key phrases "computer graphics" or "computer-aided catalyst design" are used to describe this novel catalyst research. With the aid of computer graphics, it is possible to simulate zeolite structures and produce images of these structures. Computer graphics can also be used to produce pictures of molecules such as toluene in the zeolite pores or cages. 

The computer image allows us to model complicated processes and visualize them in graphic form, to extend our range of ideas. Finally, "computer-aided catalyst design" facilitates the choice of suitable catalysts and reduces the number of experiments. Because of the well defined structure and the available structural data, this type of catalyst development is more promising for zeolite catalysts than for conventional catalysts. 

Spragne PW. Catalyst A compnter aided drug design system specifically designed for medicinal chemists. Recent Advances in Chemical Information, Special Publication 100, Royal Society of Chemistry, 1992. p. 107-11. 

The above achievements depend highly on both the recent advances in rational catalyst design with the aid of computational science represented by DFT calculations and the wide range of catalyst design possibilities that are afforded by FI catalysts. These possibilities are derived from the readily varied steric and electronic properties of the phenoxy-imine ligands. It is expected that future research on FI catalysts will provide opportunities to produce additional polyolefin-based materials with unique microstructures and a chance to study catalysis and mechanisms for olefin polymerization. 

A greater imderstanding of these processes will aid catalyst manufacturers in designing a more sodium-tolerant catalyst. 

Catalyst A Computer-Aided Drug Design System Specifically Designed for Medicinal Chemists. 

Computer-aided molecular design methods are well suited to modelling reaction pathways, including transition states. These methods can aid significantly not only in the understanding of current catalytic processes but also in the design and identification of new catalysts and even new classes of catalysts. 

Transition metal catalysts play a crucial role in many industrial applications, including the manufacture of lubricants, smoke suppressants, corrosion inhibitors and pigments. The development of novel catalysts is commonly performed using a trial-and-error approach which is costly and time-consuming. The application of computer-aided molecular design... 

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