Interfacial and wetting properties of poly(3-hexylthiophene)–water systems

Abstract

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.

Morphology and Ferroelectric Properties of Semiconducting/Ferroelectric Polymer Bilayers

“…However, to explain the different behavior of the thinnest P3HT film, we have to consider its lower crystallinity (Figure S3). As it has been previously reported for amorphous P3HT films, to minimize the interfacial energies, the hexyl side chains, which are apolar, come to the surface …”

“…As it has been previously reported for amorphous P3HT films, to minimize the interfacial energies, the hexyl side chains, which are apolar, come to the surface. 31 The increase of surface polarity because of the high values of γ s + in thinner samples of P3HT can be responsible for the stabilization of the dipole in the poled P(VDF-TrFE) over P3HT: there is a remarkable correlation between the surface polarity and the amount of in-plane PFM switch.…”

SMART transfer method to directly compare the mechanical response of water-supported and free-standing ultrathin polymeric films

“…However, this difference could imply a slight plasticization effect from the water, which may explain the decreasing differences in mechanical properties at the greater thickness of 105 nm (i.e., lower Δ modulus , Δ strain at failure, and Δ yield stress between FS and FOW). Considering the hydrophobic nature of P3HT, this would seem unlikely at first glance 52 . Thus, we will also discuss the diffusion of water into such polymer films in a later section.…”

Soft Templating of Water Aggregates Disrupts π–π Stacking in Crystalline Poly(3-hexylthiophene)

“…All-atom molecular dynamics (MD) simulations are used to quantify the behavior of water confinement in crystalline and amorphous P3HT. The potentials for all-atom MD were developed in-house and have been validated through comparison to interfacial and bulk structure of P3HT − as well as its wettability …”