Please cite this article as: Yeneneh Y. Yimer, Brandon Yang, Ram S. Bhatta, Mesfin Tsige, Interfacial and Wetting Properties of Poly(3-hexylthiophene)-water systems, Chemical Physics Letters (2015), http://dx.A c c e p t e d M a n u s c r i p t P3HT surfaces are hydrophobic with contact angles greater than 90 0 . Significant differences in P3HT/vacuum surface tension between backboneexposed and hexyl-exposed films. Comparable interfacial tension at P3HT/water interfaces. No reorientation of the P3HT groups due to the presence of water. Simulation results are in good agreement with existing experimental results in the literature.
AbstractThe wetting behavior of water on different types of poly(3-hexylthiophene)(P3HT) surfaces is studied using molecular dynamics simulations. All the different P3HT surfaces are found to be hydrophobic with water contact angles greater than 90 • . The water contact angle on hexyl exposed crystalline P3HT films is about 20 • larger than its contact angle on backbone-exposed crystalline P3HT films. However, all the films show comparable interfacial surface energies at the P3HT/water interface. The simulation results are in very good agreement with experimentally measured water contact angles on P3HT films and also interfacial tensions.