Chemistry (PhD)

At present, around two million tonnes of pesticides are used per year on a global basis. Pesticides are considered a contributor to global food security because several pesticides cause long-term negative effects on human health and the environment. Several pesticides are known to be carcinogenic and/or mutagenic, affecting the respiratory system, bone, and nervous systems. Monitoring the presence of pesticide residues in food, water and soil is paramount to ensure the safety of consumers, especially in developing countries. Conventional analytical techniques (HPLC, GC, AAS) are expensive, bulky, time-consuming and require pre-treatment.

This project will involve the development of a highly sensitive, cost-effective, fast, reliable, and easy-to-use electrochemical sensor. The project will include fabricating, characterising, and optimising sensors capable of detecting pesticides without or with minimal pre-treatment.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of approximately £7000 per annum are required for this project.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Sandra Hernandez aldave

Electron transfer (ET) is ubiquitous in chemistry and plays a crucial role in a number biological processes, such as photosynthesis. Understanding electron transfer processes between molecules is therefore of fundamental importance in improving our understanding of the natural world, and developing new technologies such as dye-sensitized solar cells. Metal-metal quadruple bonds are particularly suited for the study of ET processes as they are redox active and have a unique electronic structure. This project will use dimetal complexes to generate molecular assemblies that have interesting charge transport and photophysical properties.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £4000 per annum are required for this project.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Nathan Patmore

In this project novel polysaccharides will be identified, purified, fully characterised. One major concern is that a large amount of work has previously been carried out on crude material and not on highly purified or well characterised polysaccharide components which makes conclusions on functionality difficult.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £6,000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Gordon Morris
• Dr Alan Smith

Since the industrial revolution, atmospheric carbon dioxide concentrations have increased by more than 50%. In March 2021 the atmospheric CO2 levels exceeded 417 parts per million. Pre-industrial levels were around 278 parts per million. This increase has led to global warming. The latest research suggests that is likely the world to warm from 2.6C to 4.1C as a consequence of doubling the CO2 concentrations. The effects of global warming are devastating causing more frequent and intense droughts, heat waves, melting glaciers and multiple dangerous climate changes. In order to mitigate these effects one approach is to convert the undesirable CO2 gas from industries and convert it into an added-value product.

This project will involve the fabrication of a CO2 electrolyser with the capacity of long-term operational hours, showing industrial viability. The project requires the design and optimization of the electrolyser and the fabrication of a gas diffusion electrode. The bench fee for this project is approximately £9000.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of approximately £3,000 per annum are required for this project.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Sandra Hernandez aldave

In comparison to traditional composite materials, nanocomposites exhibit enhanced properties through the incorporation of nanofillers. Polymer-based nanocomposites combine the benefits of polymers, such as low cost and ease of processing, with the unique features of the nanomaterials, such as high surface to volume ratio, high aspect ratio, excellent toughness and strength and improved electrical and thermal conductivities. In the last few years, polymer nanocomposites with enhanced optical, mechanical, electrical and thermal properties have been developed. A key challenge for nanocomposites is to prevent agglomeration of the nanofillers, in order to optimise property enhancement. Potential applications of nanocomposites include aerospace, automotive, marine, sports materials, construction, structures, electrical and electronic systems, biomedical devices, thermal management systems, adhesives, paints and coatings, industrial tooling and other general consumer products. In parallel with these developments, the discovery of graphene has been heralded as a game-changer for many areas of science and engineering, including materials science. The power of graphene is that it combines a range of exceptional properties in one material. A key challenge for promoting practical applications of graphene is to translate these properties into macro-structured materials. Putting these two concepts together, graphene-polymer nanocomposites utilise graphene as the nanofiller such that they combine the benefits of nanocomposites with the unique properties of graphene. Further to this, the synergistic effect of incorporating two or more nanofillers to form ‘hybridised nanocomposites’ has also been proposed for additional enhancement of properties. For example, the remarkable synergetic effect between graphene platelets and multiwalled carbon nanotubes has been observed to greatly improve the mechanical properties and thermal conductivity of nanocomposites. However, graphene-polymer and hybridised nanocomposites are at an early stage of development and their properties and behaviour are not fully understood. As such, there is great scope for further work and exploitation of these materials. This project will examine the processing of a range of graphene-polymer nanocomposites, test mechanical properties, assess thermal stability and examine breakage characteristics, in order to understand and optimise the behaviour of these materials.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £5,000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Daniel Belton
• Dr Simon Barrans

Most geochemical processes occur at the mineral-fluid interfaces. Characterization of these interfaces and their interaction with contaminants (including radionuclides and heavy metals) and pollutants is therefore crucial to the understanding and the control of any interface process whether involved in geochemical processes or in any industrial and technological approaches that see mineral phases at the heart of their applications. This PhD will address the modelling challenges in the field, covering approaches that are capable of gaining insights into the structure and the processes, including but not limited to adsorption, transport and reactivity, at the interfaces of minerals with the surrounding environment. Applications to contaminants and pollutants remediation, construction, mineral formation and uptake in biological media, human healthcare and of course geochemistry could all be considered. The PhD student will undertake novel research using multiscale computational approaches to contaminants and pollutants at mineral/material interfaces with focus on the role of structure, adsorption and reactivity. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. The supervisor’s research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum is required but can be discussed based on the characteristics of the project and student’s interest.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Marco Molinari

Biomedical materials engineering develops biomaterials that are manufactured to be suitable for use as medical devices. Nanomaterials of oxides, metals, carbon-based materials (i.e. graphene, nanotubes, etc.), and polymers make up the vast majority of biomaterials. For practical uses (sensors, biosensors, nanozymes etc.) nanomaterials are usually chemically modified at the surface forming composite materials. Unlike, the bulk properties of these materials which are generally well known, the properties arising at the nanoscale from surfaces and interfaces in contact to the biological environment are peculiar to the system. The chemistry of surfaces and interfaces and their characterization are therefore key to a quantitative understanding of the materials properties. Controlling such properties is imperative to allow for the prediction of the materials behaviour when immerse in the biological environment. This will not only affect biomedical processes at the materials interfaces but also any industrial and technological applications that see such systems at the heart of their approaches. The PhD student will undertake novel research using multiscale computational approaches capable of gaining nanoscale and microscale insights into the chemistry, structure and processes at the surfaces and interfaces of biomedically relevant materials. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. The supervisor’s research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum is required but can be discussed based on the characteristics of the project and student’s interest.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Marco Molinari

Key factors in modelling energy materials are related to their properties. The modelling of transport properties in polycrystalline materials is key to understand performance of solid-state electrolytes. The interfaces and grain boundaries control such properties. Most interfaces are not pristine and dopants are likely to segregate, thus impacting materials’ properties. Grain boundaries are structural features that can enhance conductivity or blocks transport across the interface, depending on the nature of the material considered. Here, the segregation behaviour is highly dependent on the grain boundary structure, and there is scope to control the transport properties by changing the structure these interfaces. Grain boundary engineering will be at the core of this project. The PhD student will undertake novel research using multiscale computational approaches capable of gaining nanoscale insights into the chemistry, structure and processes at the interfaces of materials for energy generation. We will be using molecular modelling based on classical and ab initio techniques. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. The supervisor’s research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum is required but can be discussed based on the characteristics of the project and student’s interest.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Marco Molinari

Key factors in modelling nuclear materials are related to their properties. The student can choose topics related to nuclear materials for energy generation, or their storage and disposal. In polycrystalline nuclear materials, most interfaces are not pristine, and dopants and fission products are likely to segregate, impacting the mass and thermal transport properties at the grain boundaries. This ultimately affects the way we engineer compositions that can better sustain the extreme conditions of the surrounding environments. As nuclear materials are exposed to extreme environments, corrosion may occur at their surfaces. The effect of the environment on the surfaces is key to understand corrosion for the long-term storage and disposal of nuclear materials. The PhD student will undertake novel research using multiscale computational approaches capable of gaining nanoscale insights into the chemistry, structure and processes at the surfaces and interfaces of materials for nuclear applications. We will be using molecular modelling based on classical and ab initio techniques. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. The supervisor’s research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum are required but can be discussed based on the characteristics of the project and student’s interest.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Marco Molinari

Key factors in modelling catalytic materials are related to their surface properties. Surface morphology is known to affect catalytic activity. Here one of the key challenges is to identify strategies to enhance the expression of such surfaces and also to prevent their disappearance over time. To understand how surface composition affects surface catalysis, we will be using molecular modelling to predict surface composition at relevant conditions of temperature and pressure. By mapping the energetics of the interactions, we can calculate temperature of desorption and predict nanoparticle morphology of catalytically relevant oxides. The PhD student will undertake novel research using multiscale computational approaches capable of gaining nanoscale insights into the chemistry, structure and processes at the surfaces of materials for catalysis. We will be using molecular modelling based on classical and ab initio techniques. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. The supervisor’s research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum is required but can be discussed based on the characteristics of the project and student’s interest.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Dr Marco Molinari

Since the discovery and clinical introduction of cisplatin, the biomedical applications of transition metal complexes has been an area of intense research interest. Complexes that undergo photochemical conversion or photoinduced energy or electron transfer reactions have potential for application in selective and highly targeted photoactivated chemotherapy (PACT) and/or photodynamic therapy.

Projects are available building upon our previous work on the development of novel ruthenium and osmium complexes as anticancer and antimicrobial phototheranostics.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of minimum £4000 per annum are required for this project.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Mr Paul Scattergood
• Professor Paul Elliott

A civil engineer cannot design architectural structures without knowing the mechanical properties of the building materials being used. Similarly, scientists and engineers require access to physical properties of chemicals to design and validate experiments and industrial processes. Physical properties depend on the nature of molecules of the substance. The ultimate generalisation of physical properties requires a complete understanding of molecular behaviour, which we do not have yet. Reliable physical property data estimation is important for a range of applications. These include the design of industrial processes, computer-aided molecular design, prediction of physicochemical properties for regulatory purposes, toxicity prediction, and determining the properties of substances for which direct measurement is difficult or impossible. There are a number of approaches to property estimation and prediction, including using the law of corresponding states, empirical data fitting, first order approximations using group contributions, quantitative structure-property relationships (QSPRs), statistical mechanics, and molecular modelling. However, many existing approaches fall down on a number of counts. Weaknesses include: replying on data collected under varying conditions or with different protocols; undefined ranges of applicability; use of imprecise data; repetition of data from the same compound within the training and/or validation dataset; inadequate or misinterpretation of statistics; inadequate and/or undisclosed dataset; and failure to validate correctly. This project will combine the power of experimental measurements with data analysis and computation modelling. It is expected that the triangulation and cross-validation of these approaches will allow us to greatly advance physical property estimation and prediction methodologies.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £5,000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Daniel Belton
• Dr David Cooke

The purification of systems that exhibit azeotropic behaviour is a key challenge for many industrial processes. Various approaches to solving this challenge have been explored since the late 1920s. One such approach is pressure swing distillation (PSD). This method utilizes the pressure sensitivity of some binary azeotropes to shift the azeotropic composition of the mixture. Another, more common method that has been used since the 1920s is extractive distillation (ED). This method involves adding a third component called an entrainer to a binary mixture creating a ternary mixture. This method is becoming increasingly unpopular due to the restriction of solvent uses by environmental health and safety commissions world-wide, and it may continue to become more unpopular due to increase in global demand for reduced energy usage and CO2 emissions. As such it is imperative to better understand both approaches, to examine how they can be improved and to explore alternative solutions. For example, various PSD studies exist, however, these only scratched the surface of PSD development; this might be due in part to a lack of interest from industry or the prevalence of previous work into ED systems. These works, along with others have shown that PSD can have numerous benefits over more contemporary methods if built and utilized to full optimization. PSD could become more widely used, however, further work is needed to unlock the full potential of this methodology. Furthermore, the identification and study of greener solvents for use as entrainers in ED is a very underdeveloped area. In addition, alternative/novel methods for azeotrope purification are lacking and the reasons for an absence of innovation in this area is unclear. This project will utilise process simulation in order to examine the optimisation of existing approaches to azeotropic distillation, to identify and test more environmentally friendly entrainers for ED and to explore the feasibility of novel methods for azeotrope purification.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3.000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Daniel Belton

Light-activated metal complexes are of interest for various technological and biomedical applications from dye-sensitised photovoltaics, solar fuels and photocatalysis, sensors, biological luminescent imaging and photodynamic therapeutics. Activity in these areas has focussed largely on the development of metal complexes based on expensive elements such as ruthenium, iridium and platinum, some of the rarest elements in the Earth's crust. The development of photofunctional complexes based on more sustainable and Earth-abundant elements such as chromium, iron and cobalt is therefore highly desirable but presents a considerable scientific challenge.

Projects are available for the development of novel light-activated complexes based on first-row transition metal elements and will involve synthesis, characterisation as well as their photophysical and electrochemical investigation.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £4000 per annum are required for this project.

Our standard University deadlines apply. Please see our Deadlines for Applications page to find out more

• Professor Paul Elliott
• Mr Paul Scattergood

Graphene has been heralded as a “wonder material” and is among a number of recently discovered carbon allotropes that demonstrate outstanding and versatile properties. Chemical vapour deposition (CVD) is a powerful and flexible technique for creating single- and multilayer-graphene and carbon nanotubes. These new materials exhibit a variety of unique and tuneable optical, electronic, mechanical, structural, thermal and chemical properties, offering the prospect of applications in photovoltaics, nanoelectronics, sensors, display technology, nanocomposites, simulated photosynthesis, batteries and supercapacitors. The aim of this project is to understand and optimise the CVD synthesis and graphene transfer/utilisation conditions on the final properties of graphene materials produced. This will involve examining the effect of substrate properties and processing conditions on the graphene material morphological and physical properties. The optimisation of these properties and parameters will lead to new materials with “super”-properties, making them suitable to fulfil a range of unmet industrial needs. Potential applications include super-strong fibres, supercapacitors and superconductors.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £5,000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Daniel Belton

This research will be in the area of synthetic organic chemistry and will focus specifically on the synthesis of heterocyclic natural products. The targets of this project are the indolizidine and pyrrolizidine alkaloids. These systems are of interest in the possible treatment of various diseases such as cancer, diabetes and viral infections such as AIDS, and some of them have the potential to function as potent analgesics or as potential treatments for Alzheimer’s disease and other neurological disorders. Examples of such compounds include the well-known "poison frog alkaloids".

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3,000 per annum are required.

Home/EU -June 30th/October 31st and Overseas May 31st/September 30th

• Dr Karl Hemming

This topic is in the area of synthetic organic chemistry used to target heterocyclic products with medicinal applications. The heterocyclic targets include pyrrolo-fused natural products such as the pyrrolobenzodiazepines and their sulfur analogues, beta-sultams, homotropanes, isoflavones, oxadiazoles and aza-sugars. The biological activities that we are interested in include anti-tumour compounds, antibiotics and anti-inflammatory compounds that target diseases such as Alzheimer's.

Self-funding applicants are welcome. In addition to tuition fees, bench fees of £3000 will be required for this research topic

Home/EU – for September- June 30th, for January-October 31st and Overseas for September- May 31st, for January- September 30th

• Dr Karl Hemming