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Polymers
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New Advances in Theory and Simulation of Block Copolymers
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New Advances in Theory and Simulation of Block Copolymers

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

Deadline for manuscript submissions: 30 September 2026 | Viewed by 1046

Special Issue Editor

Prof. Dr. June Huh

E-Mail Website
Guest Editor
Department of Chemical and Biological Engineering, Korea University, Seoul, Republic of Korea
Interests: soft matter theory and simulation; block copolymers; polymer blends; bottlebrush polymer; polymer degradation; biodegradable polymers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In the past few decades, block copolymers have garnered significant attention in both academia and industry due to their versatile applications, which include elastomers, drug delivery systems, and nanolithography. These advancements have been driven by substantial progress in computational research, providing theoretical insights and guidelines essential for the development and optimization of these materials. This Special Issue will highlight a diverse range of computational approaches, encompassing theoretical studies and simulations, that investigate the properties, phase behaviors, and self-assembly of block copolymer materials. Contributions that advance our understanding of these complex systems through innovative computational techniques are particularly encouraged.   

Prof. Dr. June Huh
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 250 words) can be sent to the Editorial Office for assessment.

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

  • block copolymers
  • self-assembly
  • nanostructures
  • phase behavior
  • theory
  • simulations
  • molecular dynamics
  • Monte Carlo simulations
  • computational modeling

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Published Papers (1 paper)

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Research

15 pages, 1414 KB  
Article
Graphoepitaxial Control of Lamellar Block Copolymer Alignment in Wide Trenches: Effects of Trench Width and Sidewall Tilt
by June Huh
Polymers 2026, 18(5), 557; https://doi.org/10.3390/polym18050557 - 25 Feb 2026
Viewed by 412
Abstract
Graphoepitaxy provides a robust route to align lamellar block copolymers in topographic trenches, yet alignment often degrades rapidly as the trench width increases into the wide-trench regime. Here, mesoscale density functional simulations under thermal annealing are used to quantify width- and geometry-dependent ordering [...] Read more.
Graphoepitaxy provides a robust route to align lamellar block copolymers in topographic trenches, yet alignment often degrades rapidly as the trench width increases into the wide-trench regime. Here, mesoscale density functional simulations under thermal annealing are used to quantify width- and geometry-dependent ordering of symmetric lamella-forming block copolymers confined in trenches. A Fourier-based alignment metric reveals a sharp, sigmoidal decay of alignment with trench width normalized by the natural lamellar period, indicating a crossover between (i) a globally aligned state established by wall-guided propagation and (ii) a misoriented, kinetically trapped state produced by bulk-like interior nucleation followed by domain impingement. This width dependence is well captured by a logistic form, yielding a characteristic crossover width and transition sharpness that compactly describe the accessible alignment window. Parameter sweeps show that increasing incompatibility shifts the crossover to smaller widths, whereas stronger sidewall surface fields extend the accessible width range with diminishing returns at large fields; in the range examined, film thickness has little influence on the crossover. Finally, simulations in trapezoidal trenches demonstrate that high alignment persists for moderate sidewall taper, while larger taper promotes lamellar bending and defects. A geometric criterion based on the variation in trench width across the film thickness, using a numerical threshold derived from strong-segregation theory, rationalizes the observed onset of degradation when this variation approaches approximately 1.4 lamellar periods. These results provide a mechanistic framework and quantitative guidelines for extending graphoepitaxial lamellar alignment beyond the narrow-confinement regime. Full article
(This article belongs to the Special Issue New Advances in Theory and Simulation of Block Copolymers)
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