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Tension-Induced Nematic Phase Separation in Bidisperse Homopolymer Melts.

ABSTRACT: We use an analytical mean-field theory and all-atom molecular dynamics (MD) simulations to predict that external tension, together with the nematic coupling interactions, can drive phase separation of long chains from short ones in bidisperse homopolymer melts. The nematic coupling parameter ? for polyethylene (PE) oligomers under applied tension is extracted from the MD simulations and used in the mean-field free energy to predict the phase boundary for bidisperse melts in which the longer chains are stretched by uniaxial tension. The predicted phase diagram is validated by direct MD simulations. We also show that extensional flow, and possibly even shear flow, may lead to nematic phase separation in molten PE oligomers, because the flow can impose a stronger tension on the longer chains than the short ones.

SUBMITTER: Zhang W

PROVIDER: S-EPMC6276283 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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Tension-Induced Nematic Phase Separation in Bidisperse Homopolymer Melts.

Zhang Wenlin W Larson Ronald G RG

ACS central science 20181106 11

We use an analytical mean-field theory and all-atom molecular dynamics (MD) simulations to predict that external tension, together with the nematic coupling interactions, can drive phase separation of long chains from short ones in bidisperse homopolymer melts. The nematic coupling parameter α for polyethylene (PE) oligomers under applied tension is extracted from the MD simulations and used in the mean-field free energy to predict the phase boundary for bidisperse melts in which the longer chai ...[more]

PMID: 30555907

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