ABSTRACT
This chapter suggests that the approaches are available on computer modelling packages specially designed to address polymer issues and hence are being used more commonly by polymer physicists to understand the connection between molecular structure and physical properties. The modelling calculations can be divided into three groups: molecular structure based additivity relationships, ab initio and Semi-empirical based models. Rotational Isomeric State Model approach energy profiles are predicted using molecular dynamics or ab initio quantum mechanical calculations allows the interaction between neighbouring polymer molecules to be included and hence the structure of the solid state to be visualized. An extensive compilation of the physical properties of polymeric materials has revealed that a number of physical properties can be characterized by adding particular chemical group contributions. P. J. Flory established that the potential used to describe the behaviour of small molecules could be used with appropriate statistical mechanical models to predict the properties of polymeric species.
