Molecular modeling

Abstract

This chapter discusses the basic concept of molecular modeling and its applications to polybenzoxazine. Molecular modeling is the science of representing molecular structures numerically and simulating their behavior with the equations of quantum and classical physics. Using computer programs, polymer scientists could directly generate and obtain molecular data including geometries, energies, electronic properties, spectroscopic properties, and bulk properties. Large numbers of synthetic polymers are widely used these days in people's lives. Natural polymers, like natural rubber, cellulose, etc., are of less importance than ever before. It is well known that the properties of the materials are closely related to their composition and bulk state at the molecular level. Molecular modeling may be the only method that can reveal the nature of materials directly at the molecular level. It could be much more effective if the traditional experimental study is combined with molecular modeling. It reviews some applications of molecular modeling in polybenzoxazine and concerns the chemical reactions of benzoxazine. It focuses on the structure analysis of polybenzoxazine with different level structures and addresses the prediction of properties of polybenzoxazine using molecular modeling. The ring-opening mechanism of benzoxazine is always regarded as a nightmare for the researchers in this field because of its multiple reactive points in the benzoxazine structure. However, some researchers used molecular modeling to study benzoxazine's electronic structure and its ring-opening point. These studies have provided some direct or indirect evidence at the molecular level for experimental research. © 2011 Copyright © 2011 Elsevier B.V. All rights reserved.