Simulations of shear-induced morphological transitions in block copolymers

Nikoubashman, Arash; Register, Richard A.; Panagiotopoulos, Athanassios Z.

doi:10.1039/c3sm51759d

Cited by 35 publications

(38 citation statements)

References 136 publications

(165 reference statements)

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“…These system size issues become even more problematic for the study of copolymers under shear, since the long-range ordering of the microdomains is of central interest in this case (for a recent review on simulations of shear-induced morphological transitions in block copolymers, see Ref. 3). Furthermore, the use of realistic shear rates requires the simulation of long time scales, which are out of reach in such atomistic computations.…”

Section: Introductionmentioning

confidence: 99%

Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts

Chremos

Nikoubashman

Panagiotopoulos

2014

The Journal of Chemical Physics

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In this contribution, we develop a coarse-graining methodology for mapping specific block copolymer systems to bead-spring particle-based models. We map the constituent Kuhn segments to Lennard-Jones particles, and establish a semi-empirical correlation between the experimentally determined Flory-Huggins parameter χ and the interaction of the model potential. For these purposes, we have performed an extensive set of isobaric-isothermal Monte Carlo simulations of binary mixtures of Lennard-Jones particles with the same size but with asymmetric energetic parameters. The phase behavior of these monomeric mixtures is then extended to chains with finite sizes through theoretical considerations. Such a top-down coarse-graining approach is important from a computational point of view, since many characteristic features of block copolymer systems are on time and length scales which are still inaccessible through fully atomistic simulations. We demonstrate the applicability of our method for generating parameters by reproducing the morphology diagram of a specific diblock copolymer, namely, poly(styrene-b-methyl methacrylate), which has been extensively studied in experiments.

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Section: Introductionmentioning

confidence: 99%

Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts

Chremos

Nikoubashman

Panagiotopoulos

2014

The Journal of Chemical Physics

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“…Shearing is a well‐established route to align soft materials, and has been applied with great success to BCP morphology alignment . However, it can be challenging to apply shear forces to polymer thin films at the nanometer thicknesses required for, e.g., applications in lithography .…”

Section: Discussionmentioning

confidence: 99%

“…Shearing is a well-established route to align soft materials, and has been applied with great success to BCP morphology alignment. [38,39,[72][73][74] However, it can be challenging to apply shear forces to polymer thin films at the nanometer thicknesses required for, e.g., applications in lithography. [142,143] Angelescu et al demonstrated shear alignment of films of www.advmatinterfaces.de cylinder-forming BCP as thin as 30 nm by applying a lateral force to a conformal elastic polymer (poly(dimethylsiloxane), PDMS) pad in contact with the BCP film.…”

Section: Thermal Zone Annealingmentioning

confidence: 99%

“…Toward this goal, researchers have demonstrated that long-range order can be improved by exposing the film to an external field during a thermal annealing process, such as electric, [35,36,[63][64][65][66] magnetic, [37,[67][68][69][70] or shear fields. [38][39][40][71][72][73][74][75][76] Despite progress in meeting these challenges individually, additional developments are needed to address these issues simultaneously. One promising option is to exploit light fields to locally order BCP films, in principle allowing for precise patterning at optical scales to be combined with self-assembly at nanoscales.…”

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Photothermally Directed Assembly of Block Copolymers

Nowak

Yager

2019

Adv Materials Inter

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Block copolymers self‐assemble into nanoscale morphologies, spontaneously ordering under thermal annealing conditions owing to the chemical incompatibility between the blocks. While the morphologies that form can be rationalized based on equilibrium arguments, the structures seen experimentally are strongly influenced by kinetic effects including process history. Recently, a variety of photothermal processing techniques have been used to control block copolymer ordering. Photothermal methods provide access to extreme conditions, including high temperatures, large heating rates, and sharp thermal gradients. This can correspondingly be used to greatly accelerate block copolymer ordering kinetics, to pattern material order, or to probe fundamental aspects of self‐assembly by exploring process histories.

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“…Experimental studies of shear-induced self-assembly include block copolymer thin films [8, 3, 9, 10, 11, 12], worm-like micelles [13, 14], carbon nanotubes [15] and colloidal crystals [16, 17]. Theoretical and particle-based simulations are useful because they elucidate the mechanism of self-assembly under shear in block copolymers [18, 19, 20, 21, 22, 23, 24] and micelles [25, 26]. Studies of aggregation under shear also provide insight into the ability of shear to enhance and hinder cluster formation [27, 28].…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of trimer self-assembly under shear

Mountain

Hatch

Shen

2017

Fluid Phase Equilibria

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The self-assembly of patchy trimer particles consisting of one attractive site and two repulsive sites is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the application of a shear stress on the system. As shear is increased, globular-shaped micellar clusters increase in size and become more elongated. The globular clusters are also more stable at higher temperatures in the presence of shear than at equilibrium. These results help to increase our understanding of the effect of shear on self-assembly for a variety of applications.

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Simulations of shear-induced morphological transitions in block copolymers

Cited by 35 publications

References 136 publications

Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts

Flory-Huggins parameter χ, from binary mixtures of Lennard-Jones particles to block copolymer melts

Photothermally Directed Assembly of Block Copolymers

Molecular dynamics simulation of trimer self-assembly under shear

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