Predicting Chain Dimensions of Semiflexible Polymers from Dihedral Potentials

We develop a numerical and an analytical approach to estimate the persistence length l p and mean-square end-to-end distance ⟨R 2⟩ of complex semiflexible polymers. Numerically, l p and ⟨R 2⟩ are determined by averaging a large set of single chain conformations with the correct dihedral angle distri...

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Bibliographic Details
Published inMacromolecules Vol. 47; no. 18; pp. 6453 - 6461
Main Authors Zhang, Wenlin, Gomez, Enrique D, Milner, Scott T
Format Journal Article
LanguageEnglish
Published American Chemical Society 23.09.2014
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Summary:We develop a numerical and an analytical approach to estimate the persistence length l p and mean-square end-to-end distance ⟨R 2⟩ of complex semiflexible polymers. Numerically, l p and ⟨R 2⟩ are determined by averaging a large set of single chain conformations with the correct dihedral angle distributions p(ϕ i ). Analytically, l p and ⟨R 2⟩ 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-dioctylfluorene)-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.
ISSN:0024-9297
1520-5835
DOI:10.1021/ma500923r