Abstract
AbstractWe study the deformation of nano-scale polymer films which are subject to external bending forces by means of computer simulation. The polymer is represented by a generalized bead-spring-model, intended to reproduce characteristic features of n-alkanes. The film is loaded by the action of a prismatic blade which is pressed into the polymer bulk from above and a pair of columns which support the film from below. The interaction between blade and support columns and the polymer is modeled by the repulsive part of a Lennard-Jones potential. For different system sizes as well as for different chain lengths, this nano-scale experiment is simulated by molecular dynamics methods. Our results allow us to give a characterization of deformed states for such films. We resolve the kinetic and the dynamic stage of the deformation process in time and access the length scale between discrete particle and continuum mechanics behavior. For the chain lengths considered here, we find that the deformation process is dominated by shear.
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