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Computer simulation of copolymer phase behavior

J. Chem. Phys. 117, 10329 (2002); doi:10.1063/1.1519839

Issue Date: 8 December 2002

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Andrew J. Schultz, Carol K. Hall, and Jan Genzer
Department of Chemical Engineering, North Carolina State University, Raleigh, North Carolina 72695
Discontinuous molecular dynamics simulation is used to study the phase behavior of diblock copolymers modeled as chains of tangent hard spheres with square shoulder repulsions between unlike species as a function of chain length, volume fraction and interaction strength (chi). The location of the order–disorder transition for a symmetric copolymer is close to the predictions of Fredrickson and Helfand. Our simulation results for packing fractions of 0.35, 0.40, and 0.45 and chain lengths 10 and 20 are summarized in phase diagrams which display disordered, lamellae, perforated lamellae (PL), cylindrical, and BCC spherical (S) phases in the chiN versus f plane. These phase diagrams are consistent with phase diagrams from other simulation studies. Contrary to theoretical predictions we observe the PL phase near regions of predicted gyroid stability, and the S phase only in the systems with high packing fraction and long chain length. These discrepancies may be due to the short chain lengths considered, as they are less evident in the 20-bead chains than the 10-bead chains. We examine the structural spacing of the microphases and the variation of that spacing with chiN. We also examine the internal energy and entropy and their variation with chiN. Our results are consistent with self-consistent field theory results for the strong segregation limit. ©2002 American Institute of Physics.
History: Received 11 February 2002; accepted 17 September 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/10329/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.41.+e
    Structure of solids and liquids; crystallography Polymers, elastomers, and plastics
  • 65.20.+w
    Thermal properties of condensed matter Thermal properties of liquids: heat capacity, thermal expansion, etc.
  • 65.40.Gr
    Thermal properties of condensed matter Thermal properties of crystalline solids Entropy and other thermodynamical quantities
  • YEAR: 2002

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PUBLICATION DATA

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