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Surface disentanglement and slip in a polymer melt: a molecular dynamics study

Kirk, J., Kroger, M. and Ilg, P. ORCID: (2018) Surface disentanglement and slip in a polymer melt: a molecular dynamics study. Macromolecules, 51 (21). pp. 8996-9010. ISSN 0024-9297

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To link to this item DOI: 10.1021/acs.macromol.8b01865


We perform non-equilibrium molecular dynamics (MD) shear-flow simulations of an entangled polymer melt consisting of flexible linear chains. A steady-state rectilinear shear-flow is developed by sliding explicit walls with permanently grafted chains in a simple planar Couette flow geometry. As the channel average shear-rate is increased, a rapid coil-stretch transition of the surface end-grafted chains is observed. The corresponding primitive path network properties are investigated, revealing a disentanglement between surface grafted and non-grafted chains during the coil-stretch transition. Changes in slip length and surface friction are also measured. Grafted chains develop a trumpet like conformation at high shear-rates, which correlates with an increased relative density of entanglements near the free ends, a phenomenon that has already been considered by scaling models. The same mechanisms leading to slip in the current system may remain relevant for polymer melts of much higher (and more experimentally relevant) molecular weights. Therefore we use the simulation results to examine the predictions and assumptions of some existing theoretical models. The conclusions drawn from the simulation may be used in the future to further develop theoretical models for the surface rheology of polymer melts.

Item Type:Article
Divisions:Science > School of Mathematical, Physical and Computational Sciences > Department of Mathematics and Statistics
ID Code:80127
Publisher:American Chemical Society


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