Simulations using Coarse-Grained 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 chemically-realistic 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 coarse-graining of the model. In the coarse-grained 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.
BPA-PC Monomer To present the models along with an application to a specific material, we describe the approach for the Bisphenol-A-Polycarbonate (BPA-PC).
BPA-PC Monomer
Length Scales
Coarse-graining eliminates out those degrees of freedom that enter into macroscopic properties only through their cooperative effect and substitutes them for effective degrees of freedom.
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