Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 117, Issue 34, Pages 10035-10045Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp404629a
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Funding
- National Science Foundation [DMR0847580]
- Division of Chemical Sciences, Offices of Basic Energy Sciences, Office of Energy Research, U.S. Department of Energy [DE-FG02-90ER14151]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0847580] Funding Source: National Science Foundation
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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 similar to 90 degrees 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.
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