Peo/Pmma Blend: a Coarse-Grained Approach to Observe Entangled Dynamics
Praveen K. Depa, Pennsylvania State University, 115 Fenske Lab, University Park, PA 16802 and Janna K. Maranas, Chemical Engineering, Penn State University, 132C Fenske Lab, University Park, PA 16802

Coarse-grained force fields have been developed for extending length and time scales in polymer simulations. In coarse-graining, successive atoms along the chain are mapped on to larger coarse-grained beads, which are then simulated using conventional molecular dynamics techniques. We present a procedure to develop a coarse-grained model for PEO/PMMA blends at different compositions and temperatures. The coarse-grained force field is parameterized so as to reproduce structural features observed in the underlying atomistic simulations of the blend. This coarse-grained force field is then used to simulate larger chain lengths for longer times, allowing us to observe entangled dynamics. The dynamic properties from coarse-grained molecular dynamics simulations are then compared with experiments that measure long time relaxations of the chain.

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Multiscale Modeling and Simulation Methods

The Preliminary Program for 2005 Annual Meeting (Cincinnati, OH)