Computer Aided Design of Catalysts

Abstract

In this article, current state of the art in computer aided design of catalysts is given. It is shown that entire catalyst design is composed of various kinds of unit designs, and then, for each of those, the applicability of computer aided design approach is discussed. The available design tools such as information retrieval systems, catalyst design specific database and reaction design systems are described. Among these it is pointed out that an artificial intelligence approach originally applied to this field by the authors is of bright future. This is because it can use human heuristic expertise which plays a very important role in the process of catalyst design. © 1987, The Society of Synthetic Organic Chemistry, Japan. All rights reserved.