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

TL;DR

This study uses simulations to analyze how two flexible polymers behave, organize, and move within a confined box-like space, revealing effects of crowding and confinement that differ from narrow channel scenarios.

Contribution

It provides new insights into the static and dynamic behavior of two polymers in a box-like confinement, extending understanding beyond previous narrow channel studies.

Findings

Polymer size decreases mainly due to confinement, not crowding.

Polymers tend to occupy opposite sides of the cavity.

Behavior aligns qualitatively with recent nanofluidic experiments.

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 hard-sphere 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 $L/R_{{\rm g},xy}^*\lesssim 5$, where $R_{{\rm g},xy}^*$ 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 $\lambda$-DNA chains confined to a nanofluidic cavity.