A flexible polymer confined inside a cone-shaped nano-channel

The nano-scale confinement of polymers in cone-shaped geometries occurs in many experimental situations. A flexible polymer confined in a cone-shaped nano-channel is studied theoretically and by using molecular dynamics simulations. Distribution of the monomers inside the channel, configuration of t...

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Bibliographic Details
Published in:Soft matter 2015-06, Vol.11 (24), p.4879-4887
Main Authors: Nikoofard, Narges, Fazli, Hossein
Format: Article
Language:English
Subjects:
Asymmetry
Channels
Confinement
Molecular dynamics
Molecular Dynamics Simulation
Monomers
Nanopores
Nanostructure
Polymers - chemistry
Simulation
Stress concentration
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Summary:The nano-scale confinement of polymers in cone-shaped geometries occurs in many experimental situations. A flexible polymer confined in a cone-shaped nano-channel is studied theoretically and by using molecular dynamics simulations. Distribution of the monomers inside the channel, configuration of the confined polymer, the entropic force acting on the polymer, and their dependence on the channel and the polymer parameters are investigated. The theory and the simulation results are in very good agreement. The entropic force on the polymer that results from the asymmetric shape of the channel is measured in the simulations and its magnitude is found to be significant relative to thermal energy. The obtained dependence of the force on the channel parameters may be useful in the design of cone-shaped nano-channels. The entropic force exerted on a polymer confined inside a cone-shaped channel is significant relative to thermal force.
ISSN:1744-683X
1744-6848
DOI:10.1039/c5sm00818b