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Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range
A melt of short semi-flexible polymers with hard-sphere-type non-bonded interaction undergoes a first-order crystallisation transition at lower density than a melt of hard-sphere monomers or a flexible hard-sphere chain. In contrast to the flexible hard-sphere chains, the semi-flexible ones have an...
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2019
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7515385/ http://dx.doi.org/10.3390/e21090856 |
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author | Shakirov, Timur |
author_facet | Shakirov, Timur |
author_sort | Shakirov, Timur |
collection | PubMed |
description | A melt of short semi-flexible polymers with hard-sphere-type non-bonded interaction undergoes a first-order crystallisation transition at lower density than a melt of hard-sphere monomers or a flexible hard-sphere chain. In contrast to the flexible hard-sphere chains, the semi-flexible ones have an intrinsic stiffness energy scale, which determines the natural temperature scale of the system. In this paper, we investigate the effect of weak additional non-bonded interaction on the phase transition temperature. We study the system using the stochastic approximation Monte Carlo (SAMC) method to estimate the micro-canonical entropy of the system. Since the density of states in the purely hard-sphere non-bonded interaction case already covers 5600 orders of magnitude, we consider the effect of weak interactions as a perturbation. In this case, the system undergoes the same ordering transition with a temperature shift non-uniformly depending on the additional interaction. Short-range attractions impede ordering of the melt of semi-flexible polymers and decrease the transition temperature, whereas relatively long-range attractions assist ordering and shift the transition temperature to higher values, whereas weak repulsive interactions demonstrate an opposite effect on the transition temperature. |
format | Online Article Text |
id | pubmed-7515385 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-75153852020-11-09 Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range Shakirov, Timur Entropy (Basel) Article A melt of short semi-flexible polymers with hard-sphere-type non-bonded interaction undergoes a first-order crystallisation transition at lower density than a melt of hard-sphere monomers or a flexible hard-sphere chain. In contrast to the flexible hard-sphere chains, the semi-flexible ones have an intrinsic stiffness energy scale, which determines the natural temperature scale of the system. In this paper, we investigate the effect of weak additional non-bonded interaction on the phase transition temperature. We study the system using the stochastic approximation Monte Carlo (SAMC) method to estimate the micro-canonical entropy of the system. Since the density of states in the purely hard-sphere non-bonded interaction case already covers 5600 orders of magnitude, we consider the effect of weak interactions as a perturbation. In this case, the system undergoes the same ordering transition with a temperature shift non-uniformly depending on the additional interaction. Short-range attractions impede ordering of the melt of semi-flexible polymers and decrease the transition temperature, whereas relatively long-range attractions assist ordering and shift the transition temperature to higher values, whereas weak repulsive interactions demonstrate an opposite effect on the transition temperature. MDPI 2019-09-01 /pmc/articles/PMC7515385/ http://dx.doi.org/10.3390/e21090856 Text en © 2019 by the author. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Shakirov, Timur Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title | Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title_full | Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title_fullStr | Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title_full_unstemmed | Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title_short | Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range |
title_sort | crystallisation in melts of short, semi-flexible hard-sphere polymer chains: the role of the non-bonded interaction range |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7515385/ http://dx.doi.org/10.3390/e21090856 |
work_keys_str_mv | AT shakirovtimur crystallisationinmeltsofshortsemiflexiblehardspherepolymerchainstheroleofthenonbondedinteractionrange |