Journal
MACROMOLECULES
Volume 47, Issue 18, Pages 6462-6472Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ma501193f
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Funding
- DOE [DE-FG02-03ER46088]
- NSF [EFRI13-31583]
- DOE-BES Materials Science and Engineering via Oak Ridge National Laboratory
- NSF-DMR-Materials World Network [1210379]
- University of Pennsylvania
- U.S. Department of Energy (DOE) [DE-FG02-03ER46088] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1210379] Funding Source: National Science Foundation
- Directorate For Engineering
- Emerging Frontiers & Multidisciplinary Activities [1331583] Funding Source: National Science Foundation
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We simulate and theoretically analyze the properties of entangled polymer melts confined in thin film and cylindrical geometries. Macromolecular-scale conformational changes are observed in our simulations: the average end-to-end vector is reduced normal to the confining surfaces and slightly extended parallel to them, and we find that the orientational distribution of the chain end-to-end vectors is transmitted to the primitive path entanglement strand level. Treating the chains as ideal random walks and the surfaces via a reflecting boundary condition we are able to accurately theoretically predict the anisotropic global and primitive-path level conformational changes. Combining this result with a recently developed microscopic theory for the dependence of the tube diameter on orientational order allows a priori predictions of how the number of entanglements decreases with confinement in a geometry-dependent manner. The theoretical results are in excellent agreement with our simulations.
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