Polymer Science Faculty Research
Title
An Improved Forcefield for Molecular Modeling Oof Crystalline Poly (3-Hexyl Thiophene)
Document Type
Article
Publication Date
Spring 2012
Abstract
An ab initio-based improved force field is reported for poly(3-hexylthiophene) (P3HT) in the solid state, deriving torsional parameters and partial atomic charges from ab initio molecular structure calculations with explicit treatment of the hexyl side chains. The force field is validated by molecular dynamics (MD) simulations of solid P3HT with different molecular weights including calculation of structural parameters, mass density, melting temperature, glass transition temperature, and surface tension. At 300 K, the P3HT crystalline structure features planar backbones with non-interdigitated all-trans hexyl side chains twisted 90° from the plane of the backbone. For crystalline P3HT with infinitely long chains, the calculated 300 K mass density (1.05 g cm–3), the melting temperature (490 K), and the 300 K surface tension (32 mN/m) are all in agreement with reported experimental values, as is the glass transition temperature (300 K) for amorphous 20-mers.
Volume
57
Recommended Citation
Tsige, Mesfin, "An Improved Forcefield for Molecular Modeling Oof Crystalline Poly (3-Hexyl Thiophene)" (2012). Polymer Science Faculty Research. 359.
https://ideaexchange.uakron.edu/polymerscience_ideas/359