Title:	Structural and Optoelectronic Properties of Biomimetic Supramolecular Nanomaterials
DNr:	SNIC 2015/1-124
Project Type:	SNIC Medium Compute
Principal Investigator:	Daniel Aili <daniel.aili@liu.se>
Affiliation:	Linköpings universitet
Duration:	2015-04-29 – 2016-05-01
Classification:	21001 10407 10405
Homepage:	http://www.liu.se/forskning/foass/daniel-aili
Keywords:

Abstract

Conjugated polymers (CP) have emerged as a class of material that can be utilized for a wide range of applications, including solar cells, light emitting diodes, fuel cells, neural interfaces, tissue engineering, drug delivery, biosensors and theranostics (combined diagnostics and therapeutics). All of these applications can be included within the research areas denoted organic electronics and organic bioelectronics, two evolving branches of material science. The de-localized π-conjugated backbones give CPs special optoelectronic properties, including excellent light harvesting capability, good photo-stability, conductivity and conformation tunable absorption and fluorescence. However, most CPs reported so far are only compatible with organic solvent, since the π-conjugated backbones are functionalized with hydrophobic side chains. This shortage in solvent compatibility might limit the dynamic processing of the material as well as the implementation of the material for different applications. In addition, CPs are generated from random polymerization of different monomeric building blocks that renders polydispersed materials with randomized positioning of the distinct side chain functionalities. This lack of chemical precision on the molecular level might limit and restrict the optoelectronic performance of the material. We now foresee the development of chemically defined biomimetic optoelectronic materials, and special emphasis is being placed on translational research for the development and validation of materials composed of chemically defined functionalized conjugated oligoelectrolytes (COEs) and peptide scaffolds that via combinatorial assembly can give rise to entirely new and innovative materials. COEs can be chemically modified to achieve distinct optoelectronic properties, whereas the peptide building blocks can be utilized for dynamic self-assembly of the material as well as to tune the optoelectronic performance of the material. We are currently synthesizing and experimentally characterizing novel COE/peptide hybrid materials with the aim at developing the next generation of biomimetic optoelectronic materials that can be utilized for a wide range of applications within organic electronics and organic bioelectronics. The main objectives of the proposed project are to expand our understanding of this system and to back up our experimental observation by conformational sampling of the peptide-COE complex by means of classical molecular dynamics (MD). We will also carry out spectral response calculations of the COE by means of the quantum mechanics/molecular mechanics QM/MM approach.