Chemistry (MSc by Research)

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. All research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en Examples of research outputs for this PhD are listed below: Computer-Aided Design of Nanoceria Structures as Enzyme Mimetic Agents: The Role of Bodily Electrolytes on Maximising Their Activity. https://pubs.acs.org/doi/10.1021/acsabm.8b00709 Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles https://pubs.acs.org/doi/full/10.1021/acs.jpcc.9b09046 Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07437

Self-funding applicants are welcome. In addition to tuition fees, bench fees of between £3-£15,000 per annum are required depending on the nature of the project.

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

• Dr Marco Molinari
• Professor Roger Phillips

There are important key factors that have to be considered when studying nuclear materials. (1) An important challenge is the modelling of transport properties in polycrystalline materials, and hence at their interfaces and grain boundaries. Most interfaces are not pristine and dopants and fission products are likely to segregate, thus impacting the transport properties at the grain boundary. In this PhD, we will use atomistic simulations to model the effect of grain boundaries on the transport properties of actinide oxides. (2) Important challenges when studying the corrosion of actinides oxides is the effect of the environment on the surfaces of the materials. Indeed, radiolytic corrosion of actinide materials represent an issue for the long-term storage and disposal of nuclear materials. To be able to understand how surface composition affect the rate of radiolysis and corrosion, 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 actinides oxides. 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 materials for nuclear applications. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. All research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en Examples of research outputs for this PhD are listed below: The energetics of carbonated PuO2 surfaces affects nanoparticle morphology: a DFT+U study. https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp00021c Defect segregation facilitates oxygen transport at fluorite UO2 grain boundaries. https://royalsocietypublishing.org/doi/10.1098/rsta.2019.0026 The critical role of hydrogen on the stability of oxy-hydroxyl defect clusters in uranium oxide. https://pubs.rsc.org/en/content/articlelanding/2018/TA/C8TA02817F Computer simulation of defect clusters in UO2 and their dependence on composition. https://www.sciencedirect.com/science/article/pii/S0022311514006849

Self-funding applicants are welcome. In addition to tuition fees, bench fees of between £3-£15,000 per annum are required depending on the nature of the project.

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

• Dr Marco Molinari
• Dr Lisa Gillie

There are important key factors that have to be considered when studying energy materials. (1) An important challenge is the modelling of transport properties in polycrystalline materials, and hence at their interfaces and grain boundaries. Most interfaces are not pristine and dopants are likely to segregate, thus impacting the transport properties at the grain boundary. In fluorite-based materials as dopants accumulate at the grain boundaries so do oxygen vacancies, which blocks transport of oxygen across the interface. This is known as the “grain boundary blocking effect” in the space charge theory. However, as the segregation behaviour is highly dependent on the grain boundary there is scope to control the transport properties at the interface. In this PhD, we will use atomistic simulations to model the effect of grain boundaries on the transport properties of energy oxide materials. (2) 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 affect the 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 and microscale insights into the chemistry, structure and processes at the surfaces and interfaces of materials for energy generation and catalysis. The details of the project will be discussed with the candidate and the project will be tailored based on the candidate’s research interest. All research outputs: https://scholar.google.co.uk/citations?user=jAUrSBQAAAAJ&hl=en Examples of research outputs for this PhD are listed below: Controlling the {111}/{110} surface Ratio of Cuboidal Ceria Nanoparticles. https://pubs.acs.org/doi/10.1021/acsami.8b21667 The role of dopant segregation on the oxygen vacancy distribution and oxygen diffusion in CeO2 grain boundaries. https://iopscience.iop.org/article/10.1088/2515-7655/ab28b5 Thermodynamic Evolution of Cerium Oxide Nanoparticle Morphology Using Carbon Dioxide https://pubs.acs.org/doi/10.1021/acs.jpcc.0c07437 Concurrent La and A-Site Vacancy Doping Modulates the Thermoelectric Response of SrTiO3: Experimental and Computational Evidence. https://pubs.acs.org/doi/10.1021/acsami.7b14231 Structural, Electronic, and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfaces. https://pubs.acs.org/doi/10.1021/acs.chemmater.7b02253 Structural, electronic and thermoelectric behaviour of CaMnO3 and CaMnO(3− δ). https://pubs.rsc.org/en/content/articlelanding/2014/ta/c4ta01514b

Self-funding applicants are welcome. In addition to tuition fees, bench fees of between £3-£15,000 per annum are required depending on the nature of the project.

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

• Dr Marco Molinari
• Dr Lisa Gillie

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 £6,000 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 between £3-£15,000 per annum are required depending on the nature of the project.

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

• Dr Karl Hemming

We are involved in research programmes with cancer biologists that require the preparation of novel molecules for testing. This includes the development of synthetic methodology to prepare potential drugs containing fluorescent tags and antibody conjugates.

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

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

• Dr Wesley Moran

Silicon is the second most abundant element on Earth however its synthetic chemistry has been little studied compared to its close neighbour carbon. The aim of this project is to develop new synthetic methods to access silicon heterocycles. These types of compounds are becoming of increasing interest in drug discovery.

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 Wesley Moran