Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session M04: Polymers and Block Copolymers at Interfaces III
8:00 AM–10:36 AM,
Wednesday, March 8, 2023
Room: Room 127
Sponsoring
Units:
DPOLY DSOFT
Chair: Poornima Padmanabhan, RIT
Abstract: M04.00009 : Structural and dynamic properties of poly(styrene-co-maleic anhydride) at the interface of conjugated polymers*
10:00 AM–10:12 AM
Presenter:
Christian D Lorenz
(King's College London)
Authors:
Christian D Lorenz
(King's College London)
Robert M Ziolek
(King's College London)
Mark Green
(King's College London)
Miruna Serian
(King's College London)
Alice J Pettitt
(University College London)
The nanoscale structure of conjugated polymer materials emerges from interactions between different molecules, and holds significant control over their much-prized optical properties. Reliably controlling the optical properties of conjugated polymers upon aggregation and assembly remains a challenge. The structural properties of the interface between the capping agents and the conjugated polymer play a key role in the ability to then functionalise the surface of the conjugated polymer formulation with any specific molecules required for tuning the delivery of a CPN to a desired target. In this presentation, I will present the results of a series of all-atom molecular dynamics simulations that we have conducted in order to provide a molecular scale understanding of the structural and dynamic properties of poly(styrene-co-maleic anhydride) (PSMA), which is a common capping agents for CPNs, on the interface of the conjugated polymer, poly(9,9-di-n-octylfluorene-alt-benzothiadiazole) (F8BT). I will compare the properties of the PSMA capped interface with those which are found when using another commonly used capping agent, Brij O10. Finally I will discuss the effect of the difference in the interfaces formed on the functionalisation of these polymer interfaces.
*We acknowledge the Engineering and Physical Sciences Research Council (EPSRC) for funding (EP/V049771/1). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1). We also recognise King's College London for computing time on the King's Computational Research, Engineering and Technology Environment (CREATE) (Retrieved 18 October, 2022) from https://doi.org/10.18742/rnvf-m076.
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