Special Issue "Multiscale Modeling of Polymers"

A special issue of Polymers (ISSN 2073-4360).

Deadline for manuscript submissions: 15 November 2018

Special Issue Editors

Guest Editor
Prof. Dr. Dmitry A. Bedrov

Department of Materials Science and Engineering, University of Utah, Salt Lake City, UT, USA
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Interests: multiscale modeling of soft-condensed matter systems; materials for energy applications
Guest Editor
Dr. Justin B. Hooper

Department of Materials Science and Engineering, University of Utah, Salt Lake City, UT, USA
Website | E-Mail
Interests: multiscale modeling of soft-condensed matter systems; materials for energy applications
Co-Guest Editor
Dr. Ahmed E. Ismail

Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown, VA, United States
Website | E-Mail
Interests: molecular simulations; renewable and sustainable energy; advanced materials; polymers; biomedical engineering; biomass dissolution; combustion; catalysis

Special Issue Information

Dear Colleagues,

The properties of most polymeric systems are determined by complex interplay of structural and dynamical correlations operative on multiple length and time scales. To accurately model and predict the behaviour of such systems coupling between atomic interactions, local conformational transition, segmental motion, nano or mesoscale phenomena, and continuum level processes are needed. A single modelling technique is insufficient to investigate materials’ properties and performance driven by phenomena with operating time scales ranging from femto- to milliseconds and length scales from Ångstroms to microns with the desired fidelity at each scale. Modelling and simulation techniques ranging from ab initio quantum chemistry calculations to continuum-level modelling allow one to account for key length and time scales and the associated physical and chemical phenomena operative in the polymeric systems. Modelling with and bridging between these simulation techniques, coupled with rigorous uncertainty quantification, sensitivity analysis and validation and verification tasks, provide the basis for a robust understanding and design approach for a variety of applications involving polymers.

This Special Issue is concerned with all aspects of the development and application of multiscale modelling tools for polymeric systems, including but not limited to new coarse-grained models and methods for their development; explicit coupling between atomistic, coarse-grained, mesoscale and continuum level simulations; novel theoretical and field-based approaches and applications; advanced methods for accelerated sampling; application of uncertainty quantification and sensitivity analysis in multiscale modelling. Application of these methods to all types of polymeric systems including polymer melts, blends, copolymer morphologies, polymer solutions and composites, thin films, membranes, biopolymers, micelles, networks, polymer electrolytes and polyelectrolytes, and others are invited for this Special Issue.  

Prof. Dr. Dmitry A. Bedrov
Dr. Justin B. Hooper
Guest Editors

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 papers will be 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 monthly 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 1500 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

  • Multiscale modeling
  • Scale bridging
  • Embedded simulations
  • Coarse-grained model
  • Uncertainty quantification
  • Molecular dynamics simulations
  • Monte-Carlo simulations
  • Accelerated sampling methods
  • Self-consistent field
  • Density functional theory

Published Papers (1 paper)

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Research

Open AccessArticle Miscibility and Nanoparticle Diffusion in Ionic Nanocomposites
Polymers 2018, 10(9), 1010; https://doi.org/10.3390/polym10091010
Received: 2 August 2018 / Revised: 31 August 2018 / Accepted: 5 September 2018 / Published: 10 September 2018
PDF Full-text (1498 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
We investigate the effect of various spherical nanoparticles in a polymer matrix on dispersion, chain dimensions and entanglements for ionic nanocomposites at dilute and high nanoparticle loading by means of molecular dynamics simulations. The nanoparticle dispersion can be achieved in oligomer matrices due
[...] Read more.
We investigate the effect of various spherical nanoparticles in a polymer matrix on dispersion, chain dimensions and entanglements for ionic nanocomposites at dilute and high nanoparticle loading by means of molecular dynamics simulations. The nanoparticle dispersion can be achieved in oligomer matrices due to the presence of electrostatic interactions. We show that the overall configuration of ionic oligomer chains, as characterized by their radii of gyration, can be perturbed at dilute nanoparticle loading by the presence of charged nanoparticles. In addition, the nanoparticle’s diffusivity is reduced due to the electrostatic interactions, in comparison to conventional nanocomposites where the electrostatic interaction is absent. The charged nanoparticles are found to move by a hopping mechanism. Full article
(This article belongs to the Special Issue Multiscale Modeling of Polymers)
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