Title
Predicting chain dimensions of semiflexible polymers from dihedral potentials
Date Issued
23 September 2014
Access level
metadata only access
Resource Type
journal article
Author(s)
Pennsylvania State University
Publisher(s)
American Chemical Society
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.
Start page
6453
End page
6461
Volume
47
Issue
18
OCDE Knowledge area
Ciencia de los polímeros
Subjects
Scopus EID
2-s2.0-84918495675
Source
Macromolecules
Resource of which it is part
Macromolecules
ISSN of the container
00249297
Sources of information:
Directorio de Producción Científica
Scopus