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Article

Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range

Institute of Physics, Martin-Luther-University, 06099 Halle, Germany
Entropy 2019, 21(9), 856; https://doi.org/10.3390/e21090856
Received: 8 August 2019 / Revised: 28 August 2019 / Accepted: 29 August 2019 / Published: 1 September 2019
(This article belongs to the Special Issue Crystallization Thermodynamics)
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. View Full-Text
Keywords: hard sphere; polymer; semi-flexible polymer; polymer melt; phase transition; entropy; rotator phase hard sphere; polymer; semi-flexible polymer; polymer melt; phase transition; entropy; rotator phase
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MDPI and ACS Style

Shakirov, T. Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range. Entropy 2019, 21, 856. https://doi.org/10.3390/e21090856

AMA Style

Shakirov T. Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range. Entropy. 2019; 21(9):856. https://doi.org/10.3390/e21090856

Chicago/Turabian Style

Shakirov, Timur. 2019. "Crystallisation in Melts of Short, Semi-Flexible Hard-Sphere Polymer Chains: The Role of the Non-Bonded Interaction Range" Entropy 21, no. 9: 856. https://doi.org/10.3390/e21090856

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