Application of Computational Modelling in Ziegler-Natta Type Polyolefin Catalysts

Document Type : compile

Authors

1 Department of Chemical & Polymer Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran.

2 1Department of Polymerization Engineering, Iran Polymer and Petrochemical Institute, P.O. Box 14965/115, Tehran, Iran.

Abstract

Computational chemistry is a branch of chemistry which uses computer simulation to assist in solving chemical problems. In this technique, the methods of theoretical chemistry, incorporated into efficient computer programs, are used in order to calculate the structures and properties of molecules. Examples of such properties are structural parameters, (interaction) energies, electronic charge distributions, dipoles and higher multiple moments and vibrational frequencies. Computational chemistry methods range from highly accurate to very approximate methods which mainly include Ab initio and semi-empirical methods. Ab initio methods are based entirely on quantum mechanics and basic physical constants. Other methods are called empirical or semi-empirical, because they employ additional empirical parameters. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict infeasible and undone chemical reactions. Due to the importance of computational chemistry in solving and predicting chemical reactions, especially catalytic reactions, this article is dedicated to this issue. First, the computational chemistry software and methods will be described in brief. Then, the application of computational chemistry in polymers is reviewed with special focus on Ziegler-Natta catalytic olefin polymerization reactions.

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Main Subjects

References

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