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Polymers
Special Issues
Simulation Methods of Polymers Involving Field Theory
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Simulation Methods of Polymers Involving Field Theory

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 July 2023) | Viewed by 5922

Special Issue Editor

Dr. Kostas Daoulas

E-Mail Website
Guest Editor
Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany
Interests: mesoscopic models; field-theoretical methods; self-assembly; liquid–crystalline polymers; chirality; polymer mixtures; conjugated polymers; membranes

Special Issue Information

Dear Colleagues,

There are two basic ingredients to computational studies of polymeric materials: the molecular model and the method used to probe the statistical mechanics within the given model. Most common are methods where the primary degrees of freedom are particle coordinates (atomistic or coarse-grained). However, under certain conditions, the statistical mechanics of polymer models can be reformulated in an equivalent framework, where the basic degrees of freedom are fluctuating fields. This different viewpoint provides a fruitful ground for developing less conventional—but powerful—simulation methods.

This Special Issue is conceived as a platform for presenting the state-of-the-art in the simulation methods of polymers inspired by field theory. These can be either “pure” field-theoretical simulations or “hybrid” methods, where elements of particle- and field-based descriptions are combined into a single computational scheme. We plan to avoid articles that engage only in self-consistent field theory—the mean-field limit of field-theoretical formulations—because this limiting case has already received tremendous coverage. The contributions should cover a broad spectrum of topics: from methodological developments to fundamental or application-relevant questions that have been tackled using methods with elements of field theory. We welcome both original contributions and review articles.

Dr. Kostas Daoulas
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

  • field-theoretical simulations
  • field theory
  • hybrid simulations
  • mesoscopic models
  • polymer simulations
  • self-assembly

Published Papers (2 papers)

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Review

34 pages, 22113 KiB  
Review
Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy
by Javier Diaz, Marco Pinna, Andrei V. Zvelindovsky and Ignacio Pagonabarraga
Polymers 2022, 14(9), 1910; https://0-doi-org.brum.beds.ac.uk/10.3390/polym14091910 - 07 May 2022
Cited by 2 | Viewed by 2231
Abstract
Block copolymer melts are perfect candidates to template the position of colloidal nanoparticles in the nanoscale, on top of their well-known suitability for lithography applications. This is due to their ability to self-assemble into periodic ordered structures, in which nanoparticles can segregate depending [...] Read more.
Block copolymer melts are perfect candidates to template the position of colloidal nanoparticles in the nanoscale, on top of their well-known suitability for lithography applications. This is due to their ability to self-assemble into periodic ordered structures, in which nanoparticles can segregate depending on the polymer–particle interactions, size and shape. The resulting coassembled structure can be highly ordered as a combination of both the polymeric and colloidal properties. The time-dependent Ginzburg–Landau model for the block copolymer was combined with Brownian dynamics for nanoparticles, resulting in an efficient mesoscopic model to study the complex behaviour of block copolymer nanocomposites. This review covers recent developments of the time-dependent Ginzburg–Landau/Brownian dynamics scheme. This includes efforts to parallelise the numerical scheme and applications of the model. The validity of the model is studied by comparing simulation and experimental results for isotropic nanoparticles. Extensions to simulate nonspherical and inhomogeneous nanoparticles are discussed and simulation results are discussed. The time-dependent Ginzburg–Landau/Brownian dynamics scheme is shown to be a flexible method which can account for the relatively large system sizes required to study block copolymer nanocomposite systems, while being easily extensible to simulate nonspherical nanoparticles. Full article
(This article belongs to the Special Issue Simulation Methods of Polymers Involving Field Theory)
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Graphical abstract

22 pages, 6542 KiB  
Review
Field-Theoretic Simulations for Block Copolymer Melts Using the Partial Saddle-Point Approximation
by Mark W. Matsen and Thomas M. Beardsley
Polymers 2021, 13(15), 2437; https://0-doi-org.brum.beds.ac.uk/10.3390/polym13152437 - 24 Jul 2021
Cited by 16 | Viewed by 2700
Abstract
Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation effects in block copolymer melts with numerous advantages over traditional particle-based simulations. For systems involving two components (i.e., A and B), the field-based Hamiltonian, Hf[W−,W+] [...] Read more.
Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation effects in block copolymer melts with numerous advantages over traditional particle-based simulations. For systems involving two components (i.e., A and B), the field-based Hamiltonian, Hf[W−,W+], depends on a composition field, W−(r), that controls the segregation of the unlike components and a pressure field, W+(r), that enforces incompressibility. This review introduces researchers to a promising variant of FTS, in which W−(r) fluctuates while W+(r) tracks its mean-field value. The method is described in detail for melts of AB diblock copolymer, covering its theoretical foundation through to its numerical implementation. We then illustrate its application for neat AB diblock copolymer melts, as well as ternary blends of AB diblock copolymer with its A- and B-type parent homopolymers. The review concludes by discussing the future outlook. To help researchers adopt the method, open-source code is provided that can be run on either central processing units (CPUs) or graphics processing units (GPUs). Full article
(This article belongs to the Special Issue Simulation Methods of Polymers Involving Field Theory)
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