Abstract
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.
| Original language | English (US) |
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| Number of pages | 1 |
| State | Published - Dec 1 2005 |
| Event | 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States Duration: Oct 30 2005 → Nov 4 2005 |
Other
| Other | 05AIChE: 2005 AIChE Annual Meeting and Fall Showcase |
|---|---|
| Country/Territory | United States |
| City | Cincinnati, OH |
| Period | 10/30/05 → 11/4/05 |
All Science Journal Classification (ASJC) codes
- General Engineering