Equilibrium behaviour of two cavity-confined polymers: Effects of polymer width and system asymmetries

TL;DR

This study uses simulations to explore how polymer width, length, and cavity shape influence the organization and dynamics of two confined polymers, revealing effects like segregation and localization driven by physical parameters.

Contribution

It provides a detailed computational analysis of two polymers in confined cavities, highlighting how shape and polymer properties affect their behavior, extending experimental insights.

Findings

Polymer width increases segregation tendency.

Cavity elongation promotes polymer segregation and localization.

A free-energy barrier influences polymer swapping dynamics.

Abstract

Experiments using nanofluidic devices have proven effective in characterizing the physical properties of polymers confined to small cavities. Two recent studies using such methods examined the organization and dynamics of two DNA molecules in box-like cavities with strong confinement in one direction and with square and elliptical cross sections in the lateral plane. Motivated by these experiments, we employ Monte Carlo and Brownian dynamics simulations to study the physical behaviour of two polymers confined to small cavities with shapes comparable to those used in the experiments. We quantify the effects of varying the following polymer properties and confinement dimensions on the organization and dynamics of the polymers: the polymer width, the polymer contour length ratio, the cavity cross-sectional area, and the degree of cavity elongation for cavities with rectangular and elliptical cross sections. We find that the tendency for polymers to segregate is enhanced by increasing polymer width. For sufficiently small cavities, increasing cavity elongation promotes segregation and localization of identical polymers to opposite sides of the cavity along its long axis. A free-energy barrier controls the rate of polymers swapping positions, and the observed dynamics are roughly in accord with predictions of a simple theoretical model. Increasing the contour length difference between polymers significantly affects their organization in the cavity. In the case of a large linear polymer co-trapped with a small ring polymer in an elliptical cavity, the small polymer tends to lie near the lateral confining walls, and especially at the cavity poles for highly elongated ellipses.