Simulations using CoarseGrained Models

Bond
Fluctuation Model


The simulation of dense macromolecular systems is virtually impossible if
one takes into account all degrees of freedom and interactions of a chemicallyrealistic
chain. It is therfore imperative to reduce the complexity to make the simulation a
tractable approach. This reduction of the complexity of the model is called the coarsegraining
of the model. In the coarsegrained approach the detailed chemistry enters only in the
derivation of the potential between new interacting units. In this presentation I will
introduce two methods to reduce the computational complexity: A lattice model
and a model in continuous space will be presented. 

To present the models along with an application to a specific material, we
describe the approach for the BisphenolAPolycarbonate (BPAPC). 




Coarsegraining eliminates out those degrees of freedom that enter into
macroscopic properties only through their cooperative effect and substitutes them for
effective degrees of freedom. 


