A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers

Handle URI:
http://hdl.handle.net/10754/597423
Title:
A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers
Authors:
Padmanabhan, Poornima; Martinez-Veracoechea, Francisco J.; Araque, Juan C.; Escobedo, Fernando A.
Abstract:
Pure diblock copolymer melts exhibit a narrow range of conditions at which bicontinuous and cocontinuous phases are stable; such conditions and the morphology of such phases can be tuned by the use of additives. In this work, we have studied a bidisperse system of diblock copolymers using theory and simulation. In particular, we elucidated how a short, lamellar-forming diblock copolymer modifies the phase behavior of a longer, cylinder-forming diblock copolymer. In a narrow range of intermediate compositions, self-consistent field theory predicts the formation of a gyroid phase although particle-based simulations show that three phases compete: the gyroid phase, a disordered cocontinuous phase, and the cylinder phase, all having free energies within error bars of each other. Former experimental studies of a similar system have yielded an unidentified, partially irregular bicontinuous phase, and our simulations suggest that at such conditions the formation of a partially transformed network phase is indeed plausible. Close examination of the spatial distribution of chains reveals that packing frustration (manifested by chain stretching and low density spots) occurs in the majority-block domains of the three competing phases simulated. In all cases, a double interface around the minority-block domains is also detected with the outer one formed by the short chains, and the inner one formed by the longer chains. © 2012 American Institute of Physics.
Citation:
Padmanabhan P, Martinez-Veracoechea FJ, Araque JC, Escobedo FA (2012) A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers. J Chem Phys 136: 234905. Available: http://dx.doi.org/10.1063/1.4729159.
Publisher:
AIP Publishing
Journal:
The Journal of Chemical Physics
KAUST Grant Number:
KUS-C1-018-02
Issue Date:
2012
DOI:
10.1063/1.4729159
PubMed ID:
22779617
Type:
Article
ISSN:
0021-9606
Sponsors:
This work was supported by Grant CBET 0756248 from the National Science Foundation. This publication is also based on work supported in part by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST). F.J.M.V. was supported by the ERC (Advanced Grant Agreement No. 227758). We are thankful to Professor David Morse from University of Minnesota for the code for implementing SCFT.
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Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorPadmanabhan, Poornimaen
dc.contributor.authorMartinez-Veracoechea, Francisco J.en
dc.contributor.authorAraque, Juan C.en
dc.contributor.authorEscobedo, Fernando A.en
dc.date.accessioned2016-02-25T12:32:56Zen
dc.date.available2016-02-25T12:32:56Zen
dc.date.issued2012en
dc.identifier.citationPadmanabhan P, Martinez-Veracoechea FJ, Araque JC, Escobedo FA (2012) A theoretical and simulation study of the self-assembly of a binary blend of diblock copolymers. J Chem Phys 136: 234905. Available: http://dx.doi.org/10.1063/1.4729159.en
dc.identifier.issn0021-9606en
dc.identifier.pmid22779617en
dc.identifier.doi10.1063/1.4729159en
dc.identifier.urihttp://hdl.handle.net/10754/597423en
dc.description.abstractPure diblock copolymer melts exhibit a narrow range of conditions at which bicontinuous and cocontinuous phases are stable; such conditions and the morphology of such phases can be tuned by the use of additives. In this work, we have studied a bidisperse system of diblock copolymers using theory and simulation. In particular, we elucidated how a short, lamellar-forming diblock copolymer modifies the phase behavior of a longer, cylinder-forming diblock copolymer. In a narrow range of intermediate compositions, self-consistent field theory predicts the formation of a gyroid phase although particle-based simulations show that three phases compete: the gyroid phase, a disordered cocontinuous phase, and the cylinder phase, all having free energies within error bars of each other. Former experimental studies of a similar system have yielded an unidentified, partially irregular bicontinuous phase, and our simulations suggest that at such conditions the formation of a partially transformed network phase is indeed plausible. Close examination of the spatial distribution of chains reveals that packing frustration (manifested by chain stretching and low density spots) occurs in the majority-block domains of the three competing phases simulated. In all cases, a double interface around the minority-block domains is also detected with the outer one formed by the short chains, and the inner one formed by the longer chains. © 2012 American Institute of Physics.en
dc.description.sponsorshipThis work was supported by Grant CBET 0756248 from the National Science Foundation. This publication is also based on work supported in part by Award No. KUS-C1-018-02, made by King Abdullah University of Science and Technology (KAUST). F.J.M.V. was supported by the ERC (Advanced Grant Agreement No. 227758). We are thankful to Professor David Morse from University of Minnesota for the code for implementing SCFT.en
dc.publisherAIP Publishingen
dc.titleA theoretical and simulation study of the self-assembly of a binary blend of diblock copolymersen
dc.typeArticleen
dc.identifier.journalThe Journal of Chemical Physicsen
dc.contributor.institutionCornell University, Ithaca, United Statesen
dc.contributor.institutionUniversity of Cambridge, Cambridge, United Kingdomen
kaust.grant.numberKUS-C1-018-02en

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