Peo/pmma blend: A coarse-grained approach to observe entangled dynamics

Praveen K. Depa, Janna K. Maranas

Research output: Contribution to conferencePaperpeer-review


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 languageEnglish (US)
Number of pages1
StatePublished - Dec 1 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005


Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
Country/TerritoryUnited States
CityCincinnati, OH

All Science Journal Classification (ASJC) codes

  • General Engineering


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