Relative knot probabilities in confined lattice polygons

TL;DR

This study investigates how the probability of different knot types in confined lattice polygons varies with size and confinement, using Monte Carlo simulations to analyze the relative likelihood of knotting in ring polymers within a cubic cavity.

Contribution

It provides the first detailed analysis of relative knotting probabilities in confined lattice models, highlighting how confinement and concentration influence knot type distributions.

Findings

Relative knotting probabilities are generally small, dominated by unknotted polygons.

Probability increases with monomer concentration, approaching a limit.

Data covers knot types up to six crossings.

Abstract

In this paper we examine the relative knotting probabilities in a lattice model of ring polymers confined in a cavity. The model is of a lattice knot of size $n$ in the cubic lattice, confined to a cube of side-length $L$ and with volume $V=(L{+}1)^3$ sites. We use Monte Carlo algorithms to approximately enumerate the number of conformations of lattice knots in the confining cube. If $p_{n,L}(K)$ is the number of conformations of a lattice polygon of length $n$ and knot type $K$ in a cube of volume $L^3$, then the relative knotting probability of a lattice polygon to have knot type $K$, relative to the probability that the polygon is the unknot (the trivial knot, denoted by $0_1$), is $\rho_{n,L}(K/0_1) = p_{n,L}(K)/p_{n,L}(0_1)$. We determine $\rho_{n,L}(K/0_1)$ for various knot types $K$ up to six crossing knots. Our data show that these relative knotting probabilities are small so that the model is dominated by lattice polygons of knot type the unknot. Moreover, if the concentration of the monomers of the lattice knot is $\varphi = n/V$, then the relative knot probability increases with $\varphi$ along a curve that flattens as the Hamiltonian state is approached.