Flexible polymer confined inside a cone-shaped nano-channel

TL;DR

This study combines theoretical analysis and molecular dynamics simulations to investigate the behavior of flexible polymers confined within cone-shaped nano-channels, revealing significant entropic forces influenced by channel geometry.

Contribution

It provides a comprehensive analysis of polymer confinement in cone-shaped nano-channels, integrating theory and simulations to understand monomer distribution and entropic forces.

Findings

Distribution of monomers depends on channel shape and size

Entropic force is significant and depends on channel parameters

Theory and simulations show very good agreement

Abstract

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