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arXiv · 0802.3116

Universal properties of a single polymer chain in slit: Scaling versus MD simulations

Dimitar I. Dimitrov·Andrey Milchev·Kurt Binder·Leonid I. Klushin·Alexander M. Skvortsov
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Abstract

We revisit the classical problem of a polymer confined in a slit in both of its static and dynamic aspects. We confirm a number of well known scaling predictions and analyse their range of validity by means of comprehensive Molecular Dynamics simulations using a coarse-grained bead-spring model of a flexible polymer chain. The normal and parallel components of the average end-to-end distance, mean radius of gyration and their distributions, the density profile, the force exerted on the slit walls, and the local bond orientation characteristics are obtained in slits of width $D$ = $4 ÷10$ (in units of the bead radius) and for chain lengths $N=50 ÷300$. We demonstrate that a wide range of static chain properties in normal direction can be described {\em quantitatively} by analytic model - independent expressions in perfect agreement with computer experiment. In particular, the observed profile of confinement-induced bond orientation, is shown to closely match theory predictions. The anisotropy of confinement is found to be manifested most dramatically in the dynamic behavior of the polymer chain. We examine the relation between characteristic times for translational diffusion and lateral relaxation. It is demonstrated that the scaling predictions for lateral and normal relaxation times are in good agreement with our observations. A novel feature is the observed coupling of normal and lateral modes with two vastly different relaxation times. We show that the impact of grafting on lateral relaxation is equivalent to doubling the chain length.

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Dimitar I. Dimitrov, Andrey Milchev, Kurt Binder, Leonid I. Klushin, Alexander M. Skvortsov. 2008-02-21. Universal properties of a single polymer chain in slit: Scaling versus MD simulations. https://doi.org/10.1063/1.2936124

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