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Multiscale Modeling of Polymers

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

Deadline for manuscript submissions: closed (15 November 2018) | Viewed by 30596

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Prof. Dr. Dmitry A. Bedrov

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Guest Editor

Department of Materials Science & Engineering, University of Utah, Salt Lake City, UT 84112, USA
Interests: multiscale modeling of soft-condensed matter systems; materials for energy applications
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Dr. Justin B. Hooper

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Guest Editor

Department of Materials Science and Engineering, University of Utah, Salt Lake City, UT, USA
Interests: multiscale modeling of soft-condensed matter systems; materials for energy applications
Special Issues, Collections and Topics in MDPI journals

Dr. Ahmed E. Ismail

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Co-Guest Editor

Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown, VA, USA
Interests: molecular simulations; renewable and sustainable energy; advanced materials; polymers; biomedical engineering; biomass dissolution; combustion; catalysis
Special Issues, Collections and Topics in MDPI journals

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 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.

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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

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Published Papers (6 papers)

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Research

16 pages, 608 KiB

Open AccessArticle

Quantifying Mg²⁺ Binding to ssDNA Oligomers: A Self-Consistent Field Theory Study at Varying Ionic Strengths and Grafting Densities

by Merina Jahan and Mark J. Uline

Polymers 2018, 10(12), 1403; https://doi.org/10.3390/polym10121403 - 18 Dec 2018

Cited by 5 | Viewed by 4132

Abstract

The performance of aptamer-based biosensors is crucially impacted by their interactions with physiological metal ions, which can alter their structures and chemical properties. Therefore, elucidating the nature of these interactions carries the utmost importance in the robust design of highly efficient biosensors. We [...] Read more.

^{2 +}

binding to varying sequences of polymers to capture the effects of ionic strength and grafting density on ion binding and molecular reorganization of the polymer layer. The polymers are modeled as ssDNA aptamers using a self-consistent field theory, which accounts for non-covalent ion binding by integrating experimentally-derived binding constants. Our model captures the typical polyelectrolyte behavior of chain collapse with increased ionic strength for the ssDNA chains at low grafting density and exhibits the well-known re-entrant phenomena of stretched chains with increased ionic strength at high grafting density. The binding results suggest that electrostatic attraction between the monomers and Mg

^{2 +}

plays the dominant role in defining the ion cloud around the ssDNA chains and generates a nearly-uniform ion distribution along the chains containing varying monomer sequences. These findings are in qualitative agreement with recent experimental results for Mg

^{2 +}

binding to surface-bound ssDNA. Full article

(This article belongs to the Special Issue Multiscale Modeling of Polymers)

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16 pages, 2599 KiB

Open AccessArticle

Multiscale Simulation of Branched Nanofillers on Young’s Modulus of Polymer Nanocomposites

by Shengwei Deng

Polymers 2018, 10(12), 1368; https://doi.org/10.3390/polym10121368 - 10 Dec 2018

Cited by 3 | Viewed by 3889

Abstract

Nanoscale tailoring the filler morphology in experiment offers new opportunities to modulate the mechanical properties of polymer nanocomposites. Based on the conventical rod and experimentally available tetrapod filler, I compare the nanofiller dispersion and elastic moduli of these two kinds of nanocomposites via molecular dynamics simulation and a lattice spring model. The results show that the tetrapod has better dispersion than the rod, which is facilitate forming the percolation network and thus benefitting the mechanical reinforcement. The elastic modulus of tetrapod filled nanocomposites is much higher than those filled with rod, and the modulus disparity strongly depends on the aspect ratio of fillers and particle-polymer interaction, which agrees well with experimental results. From the stress distribution analysis on single particles, it is concluded that the mechanical disparity between bare rod and tetrapod filled composites is due to the effective stress transfer in the polymer/tetrapod composites. Full article

(This article belongs to the Special Issue Multiscale Modeling of Polymers)

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17 pages, 6808 KiB

Open AccessArticle

Tying Together Multiscale Calculations for Charge Transport in P3HT: Structural Descriptors, Morphology, and Tie-Chains

by Evan D. Miller, Matthew L. Jones and Eric Jankowski

Polymers 2018, 10(12), 1358; https://doi.org/10.3390/polym10121358 - 7 Dec 2018

Cited by 13 | Viewed by 4219

Abstract

Evaluating new, promising organic molecules to make next-generation organic optoelectronic devices necessitates the evaluation of charge carrier transport performance through the semi-conducting medium. In this work, we utilize quantum chemical calculations (QCC) and kinetic Monte Carlo (KMC) simulations to predict the zero-field hole mobilities of ∼100 morphologies of the benchmark polymer poly(3-hexylthiophene), with varying simulation volume, structural order, and chain-length polydispersity. Morphologies with monodisperse chains were generated previously using an optimized molecular dynamics force-field and represent a spectrum of nanostructured order. We discover that a combined consideration of backbone clustering and system-wide disorder arising from side-chain conformations are correlated with hole mobility. Furthermore, we show that strongly interconnected thiophene backbones are required for efficient charge transport. This definitively shows the role “tie-chains” play in enabling mobile charges in P3HT. By marrying QCC and KMC over multiple length- and time-scales, we demonstrate that it is now possible to routinely probe the relationship between molecular nanostructure and device performance. Full article

(This article belongs to the Special Issue Multiscale Modeling of Polymers)

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16 pages, 7775 KiB

Open AccessArticle

Optimization and Validation of Efficient Models for Predicting Polythiophene Self-Assembly

by Evan D. Miller, Matthew L. Jones, Michael M. Henry, Paul Chery, Kyle Miller and Eric Jankowski

Polymers 2018, 10(12), 1305; https://doi.org/10.3390/polym10121305 - 26 Nov 2018

Cited by 12 | Viewed by 4227

Abstract

We develop an optimized force-field for poly(3-hexylthiophene) (P3HT) and demonstrate its utility for predicting thermodynamic self-assembly. In particular, we consider short oligomer chains, model electrostatics and solvent implicitly, and coarsely model solvent evaporation. We quantify the performance of our model to determine what the optimal system sizes are for exploring self-assembly at combinations of state variables. We perform molecular dynamics simulations to predict the self-assembly of P3HT at ∼350 combinations of temperature and solvent quality. Our structural calculations predict that the highest degrees of order are obtained with good solvents just below the melting temperature. We find our model produces the most accurate structural predictions to date, as measured by agreement with grazing incident X-ray scattering experiments. Full article

(This article belongs to the Special Issue Multiscale Modeling of Polymers)

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14 pages, 2922 KiB

Open AccessArticle

Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

by Dengpan Dong, Weiwei Zhang, Adam Barnett, Jibao Lu, Adri C. T. Van Duin, Valeria Molinero and Dmitry Bedrov

Polymers 2018, 10(11), 1289; https://doi.org/10.3390/polym10111289 - 20 Nov 2018

Cited by 28 | Viewed by 7495

Abstract

In this study, molecular dynamics (MD) simulations of hydrated anion-exchange membranes (AEMs), comprised of poly(p-phenylene oxide) (PPO) polymers functionalized with quaternary ammonium cationic groups, were conducted using multiscale coupling between three different models: a high-resolution coarse-grained (CG) model; Atomistic Polarizable Potential for Liquids, Electrolytes and Polymers (APPLE&P); and ReaxFF. The advantages and disadvantages of each model are summarized and compared. The proposed multiscale coupling utilizes the strength of each model and allows sampling of a broad spectrum of properties, which is not possible to sample using any of the single modeling techniques. Within the proposed combined approach, the equilibrium morphology of hydrated AEM was prepared using the CG model. Then, the morphology was mapped to the APPLE&P model from equilibrated CG configuration of the AEM. Simulations using atomistic non-reactive force field allowed sampling of local hydration structure of ionic groups, vehicular transport mechanism of anion and water, and structure equilibration of water channels in the membrane. Subsequently, atomistic AEM configuration was mapped to ReaxFF reactive model to investigate the Grotthuss mechanism in the hydroxide transport, as well as the AEM chemical stability and degradation mechanisms. The proposed multiscale and multiphysics modeling approach provides valuable input for the materials-by-design of novel polymeric structures for AEMs. Full article

(This article belongs to the Special Issue Multiscale Modeling of Polymers)

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16 pages, 1498 KiB

Open AccessArticle

Miscibility and Nanoparticle Diffusion in Ionic Nanocomposites

by Argyrios Karatrantos, Yao Koutsawa, Philippe Dubois, Nigel Clarke and Martin Kröger

Polymers 2018, 10(9), 1010; https://doi.org/10.3390/polym10091010 - 10 Sep 2018

Cited by 18 | Viewed by 5486

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 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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