Polymers

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Dr. Michele Caraglio

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Guest Editor

Institut für Theoretische Physik, Universität Innsbruck, Technikerstraße 21A, A-6020 Innsbruck, Austria
Interests: topology in polymers; DNA elastic properties; transition path times; glass transition; econophysics

Dr. Zhan-Wei Li

E-Mail Website
Guest Editor

College of Chemistry, Zhengzhou University, Zhengzhou 450001, China
Interests: simulation methods for colloids, polymers, and supramolecules; anisotropic aggregation of janus and patchy colloids; structure and dynamics of liquid crystals and functional colloidal crystals; chiral self-assembly of polymers and supramolecules

Special Issue Information

Dear Colleagues,

This Special Issue concentrates, from a statistical physics perspective, on the dynamical properties of polymers going from single linear or circular chains to more complex systems such as links, brushes, gels, and networks.

A better understanding of these non-equilibrium and dynamical aspects would pave the way to improved control of relevant natural molecules or human-made materials, with a significant impact on fundamental science as well as high-tech applications.

The aim of this Special Issue is to collect original research based on experiments, simulations, and theories. Review papers are also welcome in order to understand the state of the art as well as to highlight the latest polymer-dynamics-related applications, algorithms, and fundamental results.

Topics may include micro-and macro-rheology, self-assembly, relaxation, translocation, buckling, and bond breaking, just to mention a few.

We look forward to receiving your contribution to a further progress in this field.

Dr. Michele Caraglio
Dr. Zhan-Wei Li
Guest Editors

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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Polymers is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

polymer physics
actin filaments
biopolymer
polymer brushes
polymer network
polymer gel
buckling
translocation
relaxation
entanglements
micro-rheology

Published Papers (3 papers)

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Research

17 pages, 5405 KiB

Open AccessArticle

Coarse-Grained Simulations on Polyethylene Crystal Network Formation and Microstructure Analysis

by Mohammed Althaf Hussain, Takashi Yamamoto, Syed Farooq Adil and Shigeru Yao

Polymers 2024, 16(7), 1007; https://doi.org/10.3390/polym16071007 - 7 Apr 2024

Viewed by 559

Abstract

Understanding and characterizing semi-crystalline models with crystalline and amorphous segments is crucial for industrial applications. A coarse-grained molecular dynamics (CGMD) simulations study probed the crystal network formation in high-density polyethylene (HDPE) from melt, and shed light on tensile properties for microstructure analysis. Modified Paul–Yoon–Smith (PYS/R) forcefield parameters are used to compute the interatomic forces among the PE chains. The isothermal crystallization at 300 K and 1 atm predicts the multi-nucleus crystal growth; moreover, the lamellar crystal stems and amorphous region are alternatively oriented. A one-dimensional density distribution along the alternative lamellar stems further confirms the ordering of the lamellar-stack orientation. Using this plastic model preparation approach, the semi-crystalline model density (

ρ_{c r}

) of ca. 0.913 g·cm⁻³ and amorphous model density (

ρ_{a m}

) of ca. 0.856 g·cm⁻³ are obtained. Furthermore, the ratio of

ρ_{c r} / ρ_{a m}

≈ 1.06 is in good agreement with computational (≈1.096) and experimental (≈1.14) data, ensuring the reliability of the simulations. The degree of crystallinity (

χ_{c}

) of the model is ca. 52% at 300 K. Nevertheless, there is a gradual increase in crystallinity over the specified time, indicating the alignment of the lamellar stems during crystallization. The characteristic stress–strain curve mimicking tensile tests along the z-axis orientation exhibits a reversible sharp elastic regime, tensile strength at yield ca. 100 MPa, and a non-reversible tensile strength at break of 350%. The cavitation mechanism embraces the alignment of lamellar stems along the deformation axis. The study highlights an explanatory model of crystal network formation for the PE model using a PYS/R forcefield, and it produces a microstructure with ordered lamellar and amorphous segments with robust mechanical properties, which aids in predicting the microstructure–mechanical property relationships in plastics under applied forces. Full article

(This article belongs to the Special Issue Polymer Dynamics: From Single Chains to Networks and Gels)

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Graphical abstract

12 pages, 2645 KiB

Open AccessArticle

Density Fluctuations Inside an Individual Polymer Coil

by Anatoly E. Chalykh, Uliana V. Nikulova, Vladimir K. Gerasimov and Vladimir V. Matveev

Polymers 2023, 15(19), 4018; https://doi.org/10.3390/polym15194018 - 7 Oct 2023

Viewed by 659

Abstract

More than five hundred images of individual macromolecules of random styrene-butadiene copolymers and styrene-isoprene block copolymers dissolved in a polystyrene matrix were analyzed. The presence of density fluctuations inside the macromolecular coil has been established. Within the framework of the model of harmonic [...] Read more.

(This article belongs to the Special Issue Polymer Dynamics: From Single Chains to Networks and Gels)

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Figure 1

16 pages, 6028 KiB

Open AccessArticle

Microstructural Dynamics of Polymer Melts during Stretching: Radial Size Distribution

by Ming-Chang Hsieh, Yu-Hao Tsao, Yu-Jane Sheng and Heng-Kwong Tsao

Polymers 2023, 15(9), 2067; https://doi.org/10.3390/polym15092067 - 26 Apr 2023

Viewed by 1157

Abstract

The transient elongational viscosity

η_{e} (t)

of the polymer melt is known to exhibit strain hardening, which depends on the strain rate

\dot{ε}

. This phenomenon was elucidated by the difference of chain stretching in the entanglement network between [...] Read more.

The transient elongational viscosity

η_{e} (t)

of the polymer melt is known to exhibit strain hardening, which depends on the strain rate

\dot{ε}

. This phenomenon was elucidated by the difference of chain stretching in the entanglement network between extension and shear. However, to date, the microscopic evolution of polymer melt has not been fully statistically analyzed. In this work, the radial size distributions P(

R_{g}, t

) of linear polymers are explored by dissipative particle dynamics during the stretching processes. In uniaxial extensional flow, it is observed that the mean radius of gyration

{\bar{R}}_{g} (t)

and standard deviation

σ (t)

remain unchanged until the onset of strain hardening, corresponding to linear viscoelasticity. Both

{\bar{R}}_{g}

and

σ

rise rapidly in the non-linear regime, and bimodal size distribution can emerge. Moreover, the onset of strain hardening is found to be insensitive to the Hencky strain (

{\dot{ε}}_{H} t

) and chain length (N). Full article

(This article belongs to the Special Issue Polymer Dynamics: From Single Chains to Networks and Gels)

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