Issue 23, 2021

Equilibrium organization, conformation, and dynamics of two polymers under box-like confinement

Abstract

Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as flexible bead-spring chains, and the box has a square cross-section of side length L and a height that is small enough to compress the polymers in that dimension. For sufficiently large L, the system behaviour approaches that of an isolated polymer in a slit. However, the combined effects of crowding and confinement on the polymer organization, conformation and equilibrium dynamics become significant when Image ID:d1sm00308a-t1.gif where Image ID:d1sm00308a-t2.gif is the transverse radius of gyration for a slit geometry. In this regime, the centre-of-mass probability distribution in the transverse plane exhibits a depletion zone near the centre of the cavity (except at very small L) and a 4-fold symmetry with quasi-discrete positions. Reduction in polymer size with decreasing L arises principally from confinement rather than inter-polymer crowding. By contrast, polymer diffusion and internal motion are strongly affected by inter-polymer crowding. The two polymers tend to occupy opposite positions relative to the box centre, about which they diffuse relatively freely. Qualitatively, this static and dynamical behaviour differs significantly from that previously observed for confinement of two polymers to a narrow channel. The simulation results for a suitably chosen box width are qualitatively consistent with results from a recent experimental study of two λ-DNA chains confined to a nanofluidic cavity.

Graphical abstract: Equilibrium organization, conformation, and dynamics of two polymers under box-like confinement

Supplementary files

Article information

Article type
Paper
Submitted
27 Feb 2021
Accepted
15 May 2021
First published
18 May 2021

Soft Matter, 2021,17, 5792-5805

Equilibrium organization, conformation, and dynamics of two polymers under box-like confinement

J. M. Polson and D. A. Rehel, Soft Matter, 2021, 17, 5792 DOI: 10.1039/D1SM00308A

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