A numerical technique for preserving the topology of polymer knots: the case of short-range attractive interactions

DOI10.5506/APHYSPOLB.44.1193zbMATH Open1371.82163arXiv1212.6569OpenAlexW2950740899MaRDI QIDQ5359882FDOQ5359882

Authors: Yani Zhao, Franco Ferrari 

Publication date: 27 September 2017

Published in: Acta Physica Polonica B (Search for Journal in Brave)

Abstract: The statistical mechanics of single polymer knots is studied using Monte Carlo simulations. The polymers are considered on a cubic lattice and their conformations are randomly changed with the help of pivot transformations. After each transformation, it is checked if the topology of the knot is preserved by means of a method called pivot algorithm and excluded area (in short PAEA) and described in a previous publication of the authors. As an application of this method the specific energy, the radius of gyration and heat capacity of a few types of knots are computed. The case of attractive short-range forces is investigated. The sampling of the energy states is performed by means of the Wang-Landau algorithm. The obtained results show that the specific energy and heat capacity increase with increasing knot complexity as in the case of repulsive interactions. The data about the gyration radius allow to estimate the size of the polymer knots at different temperatures.

Full work available at URL: https://arxiv.org/abs/1212.6569

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Mathematics Subject Classification ID

Biochemistry, molecular biology (92C40) Statistical mechanics of polymers (82D60)

Cited In (5)

• Title not available (Why is that?)
• Topological effects on the mechanical properties of polymer knots
• A study of polymer knots using a simple knot invariant consisting of multiple contour integrals
• The application of numerical topological invariants in simulations of knotted rings: a comprehensive Monte Carlo approach
• Differential geometry of polymer models: worm-like chains, ribbons and Fourier knots

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