Functionalising molecular receptors for PFAS sensing in water
Systematic optimisation of molecular receptors using functionalisation for selective PFAS detection
Lead Supervisor: Edo Boek
Degree Programme: School of Engineering and Materials Science (SEMS)
Co-Supervisors:
Thibault Degousée (School of Physical and Chemical Sciences)
Jan Mol (School of Physical and Chemical Sciences)
Project Description
Per- and polyfluoroalkyl substances (PFAS) are a diverse group of synthetic chemicals of environmental and public health concern. Many persist long after the products containing them become waste. Their varied molecular structures affect their behaviour and make selective detection challenging.
This PhD will investigate how molecular receptors and their functionalised derivatives interact with PFAS to support their selective detection in water. Computational modelling will guide the selection and modification of commercially available receptor families. This includes investigation of optimal dimensions of ligand molecules, determining the electrical resistance of the receptor arrays. You will synthesise and characterise selected derivatives, then use binding experiments to test and refine the model predictions. Modifications will include terminal functional groups and linkers containing amide or oligoethylene glycol units. You will examine how these affect surface attachment, access to the binding cavities of cyclic receptors, coating stability and PFAS recognition. You will measure binding affinities for PFAS in solution and compare compounds with different chain lengths and headgroups in simple solutions and more complex water matrices. Experiments will control for pH, salts and competing solutes, and distinguish receptor binding from nonspecific adsorption. Surface studies will also consider wetting. Nuclear magnetic resonance (NMR) spectroscopy will help establish receptor structures. X-ray photoelectron spectroscopy (XPS) and ultraviolet photoelectron spectroscopy (UPS) will probe surface chemistry and electronic structure, while transmission electron microscopy (TEM) will examine material morphology.
The aim is to establish design principles linking receptor structure and surface attachment to PFAS binding. Subject to agreement with an industrial partner, promising receptors will be evaluated in a portable PFAS reader. Your supervisors, Dr Edo Boek, Dr Szymon Doszczeczko, Dr Thibault Degousée and Prof Jan Mol, bring together expertise in interfacial modelling, receptor functionalisation and molecular dynamics. Through Living With Waste, you will connect this research with wider questions about environmental measurement. Applicants interested in social science or public health may help develop an optional strand on access to PFAS monitoring, trust in sensor data or the uptake of new sensing technologies.
What we're looking for in a student
We welcome applicants with a degree in chemistry, materials science, chemical engineering or a related discipline. This computational and experimental PhD suits someone who enjoys molecular chemistry, careful laboratory work and quantitative problem-solving, and wants to apply these interests to environmental measurement. Experience in synthesis, spectroscopy, surface science, or coding would be useful. You do not need prior PFAS expertise or experience in every area. Training will cover molecular dynamic simulations, receptor functionalisation and purification, so as molecular and surface characterisation. You will develop skills in molecular modelling, experimental design and data interpretation. The outcome of this project is to better understand how molecular receptors interact with PFAS molecules for sensing application. The interdisciplinary Waste School will broaden your understanding of waste and environmental monitoring.
Key words: PFAS; functionalisation, molecular recognition; water monitoring