Title
Nematic Coupling in Polybutadiene from MD Simulations
Date Issued
22 January 2019
Access level
metadata only access
Resource Type
journal article
Author(s)
Shetty S.
Milner S.
University Park
Publisher(s)
American Chemical Society
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.
Start page
528
End page
534
Volume
52
Issue
2
Language
English
OCDE Knowledge area
Bioquímica, Biología molecular Ingeniería química
Scopus EID
2-s2.0-85059783597
Source
Macromolecules
ISSN of the container
00249297
Sponsor(s)
Financial support from the National Science Foundation under Award DMREF-1629006 is acknowledged.
Sources of information: Directorio de Producción Científica Scopus