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Journal of Chemical Physics / Volume 112 / Issue 1 / POLYMERS, BIOPOLYMERS, AND COMPLEX SYSTEMS

J. Chem. Phys. 112, 450 (2000); http://dx.doi.org/10.1063/1.480639 (15 pages)

Monte Carlo simulations of diblock copolymer thin films confined between two homogeneous surfaces

Qiang Wang, Qiliang Yan, Paul F. Nealey, and Juan J. de Pablo

Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706-1691

(Received 27 July 1999; accepted 30 September 1999)

Thin films of symmetric diblock copolymers confined between two hard, flat and homogeneous surfaces have been investigated by means of Monte Carlo simulations on a simple cubic lattice. For such simulations, the match between bulk lamellar period L0 and the simulation box size is crucial to obtain meaningful results. The simulations have been performed in an expanded grand-canonical ensemble, where the chemical potential and the temperature of the confined films are specified and the density is allowed to fluctuate. The dependence of morphology, density, and chain conformation in the confined films on the type of surfaces, surface separation, and the strength of surface-block interactions has been studied systematically. Our results are consistent with experimental findings. © 2000 American Institute of Physics.

© 2000 American Institute of Physics

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KEYWORDS and PACS

Keywords

polymer blends, polymer films, digital simulation, Monte Carlo methods

PACS

  • 61.41.+e

    Polymers, elastomers, and plastics

  • 68.55.-a

    Thin film structure and morphology

  • 61.43.Bn

    Structural modeling: serial-addition models, computer simulation

  • 02.70.Rr

    General statistical methods

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.480639

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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