417361 Simulation of Oligomeric Polyolefin Blend Phase Behavior

Wednesday, November 11, 2015: 3:45 PM
251C (Salt Palace Convention Center)
Qile Chen, Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, MN, Timothy P. Lodge, Department of Chemical Engineering and Materials Science and Department of Chemistry, University of Minnesota, Minneapolis, MN and J. Ilja Siepmann, Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN

Understanding phase behavior of polyolefin blends is crucial for the design of many polymeric materials. A particular interesting problem is the irregular mixing behavior observed for certain polyolefin blends, where the binary interaction parameter chi is found to deviate significantly from the prediction of Flory-Huggins theory. The origin of this irregular mixing behavior is a matter of controversy. In this work, configurational-bias Monte Carlo simulations are carried out in various ensembles to investigate the solubility parameter, the Gibbs free energy of mixing, and the structure of unary systems and binary mixtures of oligomeric polyolefins represented by the TraPPE-UA force field. It is found that the simulations are consistent with the mixing behavior observed experimentally. In addition, the structural analysis provides some insights into the origin of the irregular mixing behavior.

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See more of this Session: Thermodynamics of Polymers
See more of this Group/Topical: Materials Engineering and Sciences Division