Simulations using Coarse-Grained Models

Outline: I will present and compare two models that have been used to simulated polymer systems on a coarse-grained scale. The bond-fluctuation models is a lattice model for polymers.

First I will review the bond fluctuation model and its application to Bisphenol-A-Polycarbonate. Then I will present a recently developed model for polymer simulation, the ellipsoidal model. The geometric shape of the chemically realistic monomers is conserved by using ellipsoids as building units for the coarse grained model of the monomers in real space. Static and dynamical properties are investigated using the parameterisation for the Bisphenol-A-Polycarbonate.

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