Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

The aim of this chapter is to introduce the reader to the practical applications of modern molecular simulation techniques with literature examples drawn specifically from the field of polybenzoxazine research. The increases in computational power ensure that it is possible to apply molecular mechanics and molecular dynamics techniques to the visualization and simulation of comparatively large model structures comprising in some cases more than 6000 atoms (constructed from a repeat unit containing ca. 250 atoms). This, in turn, offers the potential to replicate a variety of physical and mechanical characteristics with a high degree of accuracy and precision. However, the apparent ease with which modeling may be carried out using modern software is beguiling; the need to validate simulations with real, empirical data is essential to ensure that the researcher obtains meaningful results.