We are recruiting for a PhD student to work on the following project —
Simulation-led investigation of the structure-property relationships of conjugated polymers
Conjugated polymers are used in a range of applications including bioimaging/sensing [1,2]. Conjugated polymer nanoparticles (CPNs) are formed using capping agents to provide stable and soluble conjugated polymer formulations [3]. Then functional groups can be used to further tune the properties of CPNs for a particular application [4,5]. While there has been a significant amount of research done investigating properties of thin films of conjugated polymers and of crystalline phases of conjugated polymers, there has been very little work has been done investigating the structural properties of the polymers within CPNs. Therefore, there is a lot of scope for investigating how the structure of the molecules within the CPNs affect their functional properties.
One approach that has been useful in investigating structure-function relationships of a range of types of materials are molecular simulation techniques. In this project we aim to combine quantum chemistry and classical simulation techniques to investigate the structural properties of polymers used within these CPNs. Our lab has recently demonstrated the power of the combination of these methods for understanding the molecular structure found within an amorphous slab of F8BT, which is a typical conjugated polymer [6]. In this project, I would like to build upon this recent success. In doing so we would follow a similar simulation approach and investigate other conjugated polymers that are relevant for various applications including bioimaging and theranostics. We would also investigate the effect of different capping agents on the interfacial properties of the conjugated polymer nanoparticles. Additionally I would like the student to use machine learning approaches in combination with the existing databases (both in-house and external) of conjugated monomer properties to search the chemical space and identify potentially novel chemistries that might be attractive alternatives for these applications. Finally the student would build upon the existing tools which we have developed in the group to establish a high-throughput simulation protocol to assess the suitability of the identified polymer candidate molecules. The combination of these various aspects of the project will lead to us being able to better understand the structure property relationships of conjugated polymers in nanoparticles.
References: [1] D. Gao et al. ACS Appl. Polym. Mater. 2020, 2, 4241-4257. [2] B. Bao et al. Adv. Sci. 2015, 2, 1400009. [3] L. R. MacFarlane et al. Nat. Rev. Mater. 2021, 6, 7-26. [4] A. Creamer et al. Nat. Commun. 2018, 9, 3237. [5] Y. Yang et al. Adv. Mater. 2013, 25, 2624-2628. [6] R. M. Ziolek et al., 2022, ACS Nano 16, 14432-14442.
If you are interested then please follow the instructions here to apply.