Macromolecules, Vol.27, No.5, 1249-1255, 1994
A Mapping of Realistic Onto Abstract Polymer Models and an Application to 2 Bisphenol Polycarbonates
We will discuss a procedure to map atomistically detailed polymer models onto abstract polymer models like, for instance, the bond fluctuation model. This mapping is done on length and time scales mesoscopic to both models and incorporates static as well as kinetic information. The purpose of this procedure is to transfer information about a specific polymeric species into a simpler abstract model whose large scale and long time properties one can study in a computer simulation. This paper will describe the method and present an application to conformational and dynamic properties of two bisphenol polycarbonates in the melt.