Simulation of Entangled Polymers with Dissipative ... - Lammps
Simulation of Entangled Polymers with Dissipative ... - Lammps
Simulation of Entangled Polymers with Dissipative ... - Lammps
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Angle potential and chain<br />
structure<br />
Problem<br />
•Neighboring bonds do not interact<br />
•Favorable for chain to “fold”<br />
•Not good for structure<br />
•Quantify by characteristic ratio, C n<br />
Solution<br />
•Add angular potential to maintain<br />
structure<br />
•Optimize<br />
K using C n<br />
•Too weak = poor structure<br />
•Too much = polymer is stiff<br />
θ<br />
E K[ 1cos(<br />
)]<br />
K=2.0 leads has C n close to fully<br />
flexible (C n =1.0)<br />
Vary parameter: K<br />
Check chain<br />
structure<br />
Choose K<br />
Goujon et al. is less than regular<br />
DPD chain due to “kinks”<br />
R<br />
C n = /nl 2
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