Predicting nematic phases of semiflexible polymers

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

The nematic coupling constant α, together with the chain stiffness κ, governs chain alignment and the isotropic-to-nematic (IN) transition temperature TIN for semiflexible polymers. We combine self-consistent field theory (SCFT) with atomistic molecular dynamics (MD) simulations of semiflexible chains under external tension in the isotropic phase to determine the nematic coupling constant α. Using α, we obtain the variational free energy of a multichain system, from which the IN transition temperature TIN can be calculated. We apply our method to obtain α and TIN of a commonly studied semiflexible conjugated polymer, poly(3-hexylthiophene) (P3HT). We predict TIN to be above the crystal melting temperature Tm for P3HT and to follow TIN(S) = 535K(1 - 1.64/S), in which S is the number of monomers.

Original languageEnglish (US)
Pages (from-to)1454-1462
Number of pages9
JournalMacromolecules
Volume48
Issue number5
DOIs
StatePublished - Mar 10 2015

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Superconducting transition temperature
Polymers
Conjugated polymers
Free energy
Melting point
Molecular dynamics
Monomers
Stiffness
Crystals
Computer simulation
poly(3-hexylthiophene)

All Science Journal Classification (ASJC) codes

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

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title = "Predicting nematic phases of semiflexible polymers",
abstract = "The nematic coupling constant α, together with the chain stiffness κ, governs chain alignment and the isotropic-to-nematic (IN) transition temperature TIN for semiflexible polymers. We combine self-consistent field theory (SCFT) with atomistic molecular dynamics (MD) simulations of semiflexible chains under external tension in the isotropic phase to determine the nematic coupling constant α. Using α, we obtain the variational free energy of a multichain system, from which the IN transition temperature TIN can be calculated. We apply our method to obtain α and TIN of a commonly studied semiflexible conjugated polymer, poly(3-hexylthiophene) (P3HT). We predict TIN to be above the crystal melting temperature Tm for P3HT and to follow TIN(S) = 535K(1 - 1.64/S), in which S is the number of monomers.",
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Predicting nematic phases of semiflexible polymers. / Zhang, Wenlin; Gomez, Enrique Daniel; Milner, Scott Thomas.

In: Macromolecules, Vol. 48, No. 5, 10.03.2015, p. 1454-1462.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Zhang, Wenlin

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AU - Milner, Scott Thomas

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AB - The nematic coupling constant α, together with the chain stiffness κ, governs chain alignment and the isotropic-to-nematic (IN) transition temperature TIN for semiflexible polymers. We combine self-consistent field theory (SCFT) with atomistic molecular dynamics (MD) simulations of semiflexible chains under external tension in the isotropic phase to determine the nematic coupling constant α. Using α, we obtain the variational free energy of a multichain system, from which the IN transition temperature TIN can be calculated. We apply our method to obtain α and TIN of a commonly studied semiflexible conjugated polymer, poly(3-hexylthiophene) (P3HT). We predict TIN to be above the crystal melting temperature Tm for P3HT and to follow TIN(S) = 535K(1 - 1.64/S), in which S is the number of monomers.

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