An Iterative Method for Producing Equilibrated Symmetric Three-Arm Star Polymer Melts in Molecular Dynamics
G Subramanian, MACROMOLECULAR THEORY AND SIMULATIONS, 20, 46-53 (2011).
Melts of symmetric three-arm stars are generated using a novel iterative method. In this method, an equilibrated low molecular weight configuration is used to generate progressively higher molecular weights by affine scaling and equilibration. At each stage in the progression, the synthetically lowered entanglement density allows bypassing of the exponentially large relaxation times of branched polymers. The quality of equilibration was assessed by measuring the mean dimensions, distribution of dimensions, and internal length scales of the polymers. The total time required to generate the progression of equilibrated configurations was seen to scale as the Rouse time of the highest molecular weight.
Return to Publications page