Predicting chain dimensions of semiflexible polymers from dihedral potentials

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Abstract

We develop a numerical and an analytical approach to estimate the persistence length lp and mean-square end-to-end distance 〈R2〉 of complex semiflexible polymers. Numerically, lp and 〈R2〉 are determined by averaging a large set of single chain conformations with the correct dihedral angle distributions p(φi). Analytically, lp and 〈R2〉 are extracted from the tangent-tangent correlation function. We apply both approaches to two semiflexible conjugated polymers, poly(3-hexylthiophene) (P3HT) and poly((9, 9-dioctyl-fluorene)-2, 7-diyl-alt-[4, 7-bis(thiophen-5-yl)-2, 1, 3-benzothiadiazole]-2′,2′-diyl) (PFTBT). Results obtained via the two methods agree for polymers with any degree of polymerization N. Our methods can be applied to any semiflexible polymers with any number of distinct moieties.

Original languageEnglish (US)
Pages (from-to)6453-6461
Number of pages9
JournalMacromolecules
Volume47
Issue number18
DOIs
StatePublished - Sep 23 2014

All Science Journal Classification (ASJC) codes

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

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