Nematic Coupling in Polybutadiene from MD Simulations

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Classic experiments show that polybutadiene oligomers align in a network of stretched chains. Furthermore, the oligomers orient almost as strongly as the network, which suggests a large nematic coupling, despite polybutadiene being a flexible polymer. Here, we combine self-consistent field theory (SCFT) and atomistic molecular dynamics (MD) simulations of polymer chains under tension to obtain the nematic coupling constant α in polybutadiene. Using α, we compute the ratio of orientation of free chains and stretched chains of polybutadiene in a melt of stretched chains. We show that nematic coupling in polybutadiene, though not quite enough to induce a nematic phase, is surprisingly strong. When extrapolated to the experimental temperature, we find an orientation ratio of 0.8, consistent with the experimental value of 0.9.

Original languageEnglish (US)
Pages (from-to)528-534
Number of pages7
JournalMacromolecules
Volume52
Issue number2
DOIs
StatePublished - Jan 22 2019

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Polybutadienes
Molecular dynamics
Computer simulation
Oligomers
Polymers
polybutadiene
Experiments
Temperature

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "Nematic Coupling in Polybutadiene from MD Simulations",
abstract = "Classic experiments show that polybutadiene oligomers align in a network of stretched chains. Furthermore, the oligomers orient almost as strongly as the network, which suggests a large nematic coupling, despite polybutadiene being a flexible polymer. Here, we combine self-consistent field theory (SCFT) and atomistic molecular dynamics (MD) simulations of polymer chains under tension to obtain the nematic coupling constant α in polybutadiene. Using α, we compute the ratio of orientation of free chains and stretched chains of polybutadiene in a melt of stretched chains. We show that nematic coupling in polybutadiene, though not quite enough to induce a nematic phase, is surprisingly strong. When extrapolated to the experimental temperature, we find an orientation ratio of 0.8, consistent with the experimental value of 0.9.",
author = "Shreya Shetty and Gomez, {Enrique Daniel} and Milner, {Scott Thomas}",
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Nematic Coupling in Polybutadiene from MD Simulations. / Shetty, Shreya; Gomez, Enrique Daniel; Milner, Scott Thomas.

In: Macromolecules, Vol. 52, No. 2, 22.01.2019, p. 528-534.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Nematic Coupling in Polybutadiene from MD Simulations

AU - Shetty, Shreya

AU - Gomez, Enrique Daniel

AU - Milner, Scott Thomas

PY - 2019/1/22

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AB - Classic experiments show that polybutadiene oligomers align in a network of stretched chains. Furthermore, the oligomers orient almost as strongly as the network, which suggests a large nematic coupling, despite polybutadiene being a flexible polymer. Here, we combine self-consistent field theory (SCFT) and atomistic molecular dynamics (MD) simulations of polymer chains under tension to obtain the nematic coupling constant α in polybutadiene. Using α, we compute the ratio of orientation of free chains and stretched chains of polybutadiene in a melt of stretched chains. We show that nematic coupling in polybutadiene, though not quite enough to induce a nematic phase, is surprisingly strong. When extrapolated to the experimental temperature, we find an orientation ratio of 0.8, consistent with the experimental value of 0.9.

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