Ellipoidal Model |
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We now take a different approach to the simulation of
BPA-PC. We will move into continuous space. This will open up new
possibilities. I introduce a new general model for the simulation of dense macromolecular
systems.It consists of basic ellipsoidal shaped units stringed together
to form chains, including branched and side chains. The ellipsoidal shaped unit can vary
in its principal axes and degenerate to a sphere, allowing for flexible modeling of the
monomer units. In the ellipsoidal model linear polymers are simulated by rod chains which on the one hand give a realistic excluded volume region along the backbone of the chain and on the other hand are closer to the geometric form of the chemical sequence in contrast to a bead in the united-atom model. |
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| The new component in our model is the topology which results in a special geometry. Whereas the usual approach in the united-atom or coarse-grained models is to take the building blocks as spherical symmetric atoms, we use ellipsoidal units giving rise to non-spherical interaction. | ||
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