Self-Consistent Field Theory Simulation of the Diblock Copolymer/Homopolymer Blends in Canonical Ensemble

doi:10.3724/SP.J.1095.2014.30226

Chinese Journal of Applied Chemistry

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Self-Consistent Field Theory Simulation of the Diblock Copolymer/Homopolymer Blends in Canonical Ensemble

JIA Haitao, HUANG Haiying, HE Tianbai^*

(State Key Laboratory of Polymer Physics and Chemistry,Changchun Institute of Applied Chemistry,
Chinese Academy of Sciences,Changchun 130022,China)

Received:2013-05-09 Revised:2013-06-24 Published:2014-04-10 Online:2014-04-10
Contact: He Tianbai

Abstract

Abstract: For the self-consistent field theory(SCFT) simulation of the phase diagrams of copolymer blends, the grand canonical ensemble and canonical ensemble need to be combined in the simulation. Through converting the variables between grand canonical ensemble and canonical ensemble, we can calculate the variables of grand canonical ensemble directly from canonical ensemble, which simplify the calculation. Here the method was applied to calculate the phase diagram of diblock copolymer(A-b-B)/homopolymer(A) blends with different molecular masses. It was found that the macrophase separation is prevented in the blends by increasing the volume fraction, fA of the block copolymer or decreasing the molecular mass of the homopolymer.

Key words: self-consistent field theory, canonical ensemble, blend, macrophase separation, phase diagram

CLC Number:

O631

JIA Haitao, HUANG Haiying, HE Tianbai*. Self-Consistent Field Theory Simulation of the Diblock Copolymer/Homopolymer Blends in Canonical Ensemble[J]. Chinese Journal of Applied Chemistry, DOI: 10.3724/SP.J.1095.2014.30226.

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Self-Consistent Field Theory Simulation of the Diblock Copolymer/Homopolymer Blends in Canonical Ensemble

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