The estimation of mechanical properties of polymers from molecular structure

The use of semiempirical and empirical relationships have been developed to estimate the mechanical properties of polymeric materials. Based on these relationships, properties can be calculated from only five basic molecular properties. They are the molecular weight, van der Waals volume, the length and number of rotational bonds in the repeat unit, as well as the Tg of the polymer. Since these are fundamental molecular properties, they can be obtained from either purely theoretical calculations or from group contributions. The use of these techniques by polymer chemists can provide a screening technique that will significantly diminish their bench time so that they may pursue more creatively the design of new polymeric materials.