Unit-cell approximation for diblock−copolymer brushes grafted to spherical particles

Griffiths, G. H. and Vorselaars, B. and Matsen, M. W. (2011) Unit-cell approximation for diblock−copolymer brushes grafted to spherical particles. Macromolecules, 44 (9). pp. 3649-3655. ISSN 0024-9297

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Item Type:Article
Item Status:Live Archive

Abstract

This paper examines the equilibrium phase behavior of thin diblock-copolymer films tethered to a spherical core, using numerical self-consistent field theory (SCFT). The computational cost of the calculation is greatly reduced by implementing the unit-cell approximation (UCA) routinely used in the study of bulk systems. This provides a tremendous reduction in computational time, permitting us to map out the phase behavior more extensively and allowing us to consider far larger particles. The main consequence of the UCA is that it omits packing frustration, but evidently the effect is minor for large particles. On the other hand, when the particles are small, the UCA calculation can be readily followed up with the full SCFT, the comparison to which conveniently allows one to quantitatively assess the effect of packing frustration.

Keywords:Nanoparticle, Self-consistent field theory, AB diblock copolymers
Subjects:F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F162 Polymer Chemistry
F Physical Sciences > F320 Chemical Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:18228
Deposited On:05 Aug 2015 12:12

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