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Polymers
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Theory and Simulation of Polymer Dynamics
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Theory and Simulation of Polymer Dynamics

A special issue of Polymers (ISSN 2073-4360). This special issue belongs to the section "Polymer Physics and Theory".

Deadline for manuscript submissions: closed (31 January 2022) | Viewed by 7638

Special Issue Editor

Dr. Jay McCarty

E-Mail Website
Guest Editor
Department of Chemistry, Western Washington University, Bellingham, WA 98225-9150, USA
Interests: molecular dynamics simulation; enhanced sampling of rare events; coarse graining; protein dynamics; computational methods for studying the phase behavior of complex fluids and biomolecular condensates

Special Issue Information

Dear Colleagues,

Computer simulations and predictive theoretical models can help to accelerate the discovery, design, and engineering of new classes of polymeric materials. Together, theory and simulation provide a foundational understanding of the interplay between polymer dynamics, molecular structure, mesoscale structure, and function. Because the timescales associated with polymer dynamics span several orders of magnitude, there is a need for theoretical and computational methods that bridge multiple time and length scales. For example, during processing, the dynamics of macromolecules in the fluid phase can produce composite or multiphase materials with unique physical characteristics. Non-equilibrium conditions, polymers near the glass transition temperature, or polymers near the critical point of a phase transition can exhibit long correlation length scales and spatial heterogeneities. Biopolymers in solution, such as proteins and nucleic acids, can undergo a liquid–liquid phase separation to form biomolecular condensates, and bio-inspired polymers that form hierarchical structures through directed supramolecular assembly can spur the rational design and fine control of materials with advanced properties. Additionally, polymer gels, inhomogeneous phases, aging, interfaces, and porous materials can all lead to complex polymer dynamics for which modeling and simulation can provide molecular-level insights.

This issue aims to bring together computational and theoretical approaches for studying the dynamic behavior of polymers in complex fluid environments and the relationship between structure and dynamics in multiscale polymer and biopolymer assembly. Topics of interest may include recent advances in machine learning applied to polymer simulations, coarse-graining, non-equilibrium simulations, multiscale modeling, polyelectrolyte complexation, polymer nanocomposite materials, polymer dynamics, and theoretical and computational advances for studying polymer entanglements, phase separation and multiphasic materials, polymer alloys, dynamics in confining geometries, polymer melts, solutions, suspensions, and other complex fluids.

Dr. Jay McCarty
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

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

  • computer simulations
  • theory
  • polymer dynamics
  • supramolecular assembly
  • multiscale modeling
  • phase separation and mesoscale structure
  • biopolymers and bio-inspired materials
  • complex fluids
  • entanglements
  • nonequilibrium dynamics

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Published Papers (3 papers)

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Research

10 pages, 1983 KiB  
Article
Anomalous Dynamics in Macromolecular Liquids
by Marina G. Guenza
Polymers 2022, 14(5), 856; https://doi.org/10.3390/polym14050856 - 22 Feb 2022
Cited by 6 | Viewed by 1736
Abstract
Macromolecular liquids display short-time anomalous behaviors in disagreement with conventional single-molecule mean-field theories. In this study, we analyze the behavior of the simplest but most realistic macromolecular system that displays anomalous dynamics, i.e., a melt of short homopolymer chains, starting from molecular dynamics [...] Read more.
Macromolecular liquids display short-time anomalous behaviors in disagreement with conventional single-molecule mean-field theories. In this study, we analyze the behavior of the simplest but most realistic macromolecular system that displays anomalous dynamics, i.e., a melt of short homopolymer chains, starting from molecular dynamics simulation trajectories. Our study sheds some light on the microscopic molecular mechanisms responsible for the observed anomalous behavior. The relevance of the correlation hole, a unique property of polymer liquids, in relation to the observed subdiffusive dynamics, naturally emerges from the analysis of the van Hove distribution functions and other properties. Full article
(This article belongs to the Special Issue Theory and Simulation of Polymer Dynamics)
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15 pages, 1915 KiB  
Article
An Iterative Approach for the Parameter Estimation of Shear-Rate and Temperature-Dependent Rheological Models for Polymeric Liquids
by Medeu Amangeldi, Yanwei Wang, Asma Perveen, Dichuan Zhang and Dongming Wei
Polymers 2021, 13(23), 4185; https://doi.org/10.3390/polym13234185 - 30 Nov 2021
Cited by 6 | Viewed by 3539
Abstract
Numerical flow simulations play an important role in polymer processing. One of the essential prerequisites for accurate and precise flow simulations is to obtain accurate materials functions. In the framework of the generalized Newtonian fluid model, one needs to obtain shear viscosity as [...] Read more.
Numerical flow simulations play an important role in polymer processing. One of the essential prerequisites for accurate and precise flow simulations is to obtain accurate materials functions. In the framework of the generalized Newtonian fluid model, one needs to obtain shear viscosity as a function of the rate-of-shear and temperature—as determined by rheometry—and then fitted to a mathematical model. Often, many subjectively perform the fitting without paying attention to the relative quality of the estimated parameters. This paper proposes a unique iterative algorithm for fitting the rate-of-shear and temperature-dependent viscosity model under the time–temperature superposition (TTS) principle. Proof-of-concept demonstrations are shown using the five-parameter Carreau–Yasuda model and experimental data from small-amplitude oscillatory shear (SAOS) measurements. It is shown that the newly proposed iterative algorithm leads to a more accurate representation of the experimental data compared to the traditional approach. We compare their performance in studies of the steady isothermal flow of a Carreau–Yasuda model fluid in a straight, circular tube. The two sets of parameters, one from the traditional approach and the other from the newly proposed iterative approach, show considerable differences in flow simulation. The percentage difference between the two predictions can be as large as 10% or more. Furthermore, even in cases where prior knowledge of the TTS shifting factors is not available, the newly proposed iterative approach can still yield a good fit to the experimental data, resulting in both the shifting factors and parameters for the non-Newtonian fluid model. Full article
(This article belongs to the Special Issue Theory and Simulation of Polymer Dynamics)
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13 pages, 859 KiB  
Article
Finite Element Method-Based Dynamic Response of Micropolar Polymers with Voids
by Sorin Vlase and Marin Marin
Polymers 2021, 13(21), 3727; https://doi.org/10.3390/polym13213727 - 28 Oct 2021
Cited by 1 | Viewed by 1497
Abstract
Composite-based polymer materials are manufactured in a wide variety of types with different compositions, structures, geometries, and topological descriptions. Among these, micropolar materials with voids have become increasingly studied in the literature. This paper establishes the equations of motion for such a material [...] Read more.
Composite-based polymer materials are manufactured in a wide variety of types with different compositions, structures, geometries, and topological descriptions. Among these, micropolar materials with voids have become increasingly studied in the literature. This paper establishes the equations of motion for such a material for the purpose of dynamic analysis via the finite element method (FEM). The Euler–Lagrangian formalism, based on the expressions of kinetic energy, potential energy, and mechanical work, is used. Hence, it is possible to study the dynamic response of such a system in the most general configuration case. The choice of the shape functions will determine the matrix coefficients for each particular case. An application illustrates the presented results. Full article
(This article belongs to the Special Issue Theory and Simulation of Polymer Dynamics)
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