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Effect of particle insertion on Poly(3-hexylthiophene) brush’s π-π stacking

Title data

Pantawane, Sanwardhini ; Müller, Sebastian Johannes ; Gekle, Stephan:
Effect of particle insertion on Poly(3-hexylthiophene) brush’s π-π stacking.
In: Computational Materials Science. Vol. 226 (2023) . - 112253.
ISSN 1879-0801
DOI: https://doi.org/10.1016/j.commatsci.2023.112253

Abstract in another language

A key mechanism in organic thin film transistor based biosensors is the change in charge carrier mobility caused by the disruption of π-π bonds in the selfassembled monolayers of conjugated polymers due to the attachment of the target analyst. We study the particle induced conformational changes of a π-π stacked Poly(3-hexylthiophene) (P3HT) brush using Molecular Dynamics simulations to mimic this event. The polymer brush is modeled using a Martini coarse-grained forcefield and Lennard-Jones particles of different sizes (0.5 nm < Rp < 3 nm) are inserted up to different heights in the brush. We quantify the disruption of the initially perfectly aligned π-π stack network using three properties: (i) the spatial P3HT monomer density profile, (ii) the spatial distribution of π-π bound monomer pairs, and (iii) the connectivity of the disrupted network. The perturbation of the brush leads to a short-ranged depletion of monomers at the particle position and the subsequent rearrangement of the entire π-π stack network. Interestingly, we find that the ratio of π-π -bound monomer pairs compared to unbound pairs increases in the neighborhood of the particle. We attribute this observation to crowding effects occurring in the brush when the particle penetrates. In general, we find stronger effects for deeper penetration.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Professor Theoretical Physics VI - Simulation and Modelling of Biofluids
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Professor Theoretical Physics VI - Simulation and Modelling of Biofluids > Professor Theoretical Physics VI - Simulation and Modelling of Biofluids - Univ.-Prof. Dr. Stephan Gekle
Profile Fields
Profile Fields > Advanced Fields
Profile Fields > Advanced Fields > Nonlinear Dynamics
Result of work at the UBT: Yes
DDC Subjects: 500 Science
500 Science > 530 Physics
Date Deposited: 23 May 2023 06:20
Last Modified: 23 May 2023 06:20
URI: https://eref.uni-bayreuth.de/id/eprint/76508