PhD Studentships - DTP / ICS / JWS & ICASE (Industrial CASE Studentships)

Applications for PhD studentships for September/October 2023 starts are now open. For more information on the projects listed below, please contact the named supervisor.


All applicants must have or expect to have a 1st or 2:1 class MChem, or equivalent degree by autumn 2023.  Selection will be based on academic excellence and research potential, and all short-listed applicants will be interviewed (in person or via Microsoft Teams).

Level of Award

For James Watt and DTP Scholarship students, the annual stipend will be a minimum of £17,668 per year and full fees will be paid, for 3.5 years.

Current Project Vacancies

Supramolecular platforms for the design of energetic materials (Open to UK Students only)

We have broad interests in supramolecular and theoretical chemistries, and in this project will use these to engineer and understand the properties of novel energetic materials.

This industrially sponsored project will work in collaboration with the Falcon Project Ltd and colleagues at the Hartree Centre to synthesise energetic materials based on computationally evaluated models / design principles that inform synthesis. To achieve this, we will use a variety of macrocyclic molecules as platforms for synthesising model / target compounds in line with theoretical predictions. These will aim to exploit non-covalent interactions commonly observed in supramolecular systems, with the ultimate goal being to understand how energetic components can be engineered into materials in a programmed or rational manner. This will create feedback loops for theoretical design enhancement, and once developed, we will study the physical properties of these species in-house with the Falcon Project Ltd. Finally, there is scope for this project to lead to future employment with the Falcon Project Ltd. upon completion of the doctoral study. The project aligns with the recently opened National Robotarium at Heriot-Watt University, and there will be opportunities to integrate into this Research Institute during the course of doctoral study.

Supervisor: Dr Scott Dalgarno, Prof. Martin Paterson, Dr Stuart Kennedy

Supramolecular Chemistry of Energetic Materials (Open to UK Students only)

We have broad interests in host-guest chemistry, theoretical chemistry, and using these in tandem to work with energetic materials in a variety of different ways. The proposed project will first look at exploiting recent synthetic developments in calixarene chemistry to deliver sensors for energetic molecules, using model / non-energetic compounds in conjunction with theory to enhance system design. Once developed, we will extend this to include energetic compounds, working closely with the Falcon Project Ltd. We will also aim to use these approaches to simultaneously explore the seeding of energetic polymorphs to streamline materials production in the industrial setting.

The work is interdisciplinary and will involve synthetic chemistry, analysis using a range of techniques (NMR, MS, XRD, IR, UV-vis etc), synthesis of functionalised / tailored host molecules, theoretical chemistry, and the study of host-guest complexes with model compounds at Heriot-Watt University. Analogous energetic systems will be studied at the Falcon Project using specialised equipment. Doctoral studies will be supported through a range of training opportunities (e.g., summer schools and specialised national / international courses on energetic materials), significantly enhancing the PGR experience and employment potential as a result. HWU also has excellent training courses for PGRs (run by the Research Futures Academy) that enhance transferrable skills and include topics such as applying for funding. Finally, there is scope for this project to lead to future employment with the Falcon Project Ltd. upon completion of the doctoral study. 

Supervisor: Dr Scott Dalgarno, Prof. Martin Paterson, Dr Stuart Kennedy

Technology Automation for Optimised Chemical Synthesis (Open to UK students only)

Working with the inventor of the Vortex Fluidic Device (, Prof Colin Raston who is an external co-supervisor), we have combined our interests in flow and supramolecular chemistries to develop a project aimed at automating this emerging technology for application in optimised chemical synthesis.

The VFD is able to deliver remarkably different results relative to established flow systems through the generation of unique chemical environments (e.g. extreme forces coupled with other stimuli such as light). It can operate in batch or continuous flow mode, thus generating a wide range of conditions when one considers the number of variables available to the operator (e.g. change in speed of rotation, film thickness, temperature, angle of reactor and so on). This naturally leads to many possibilities when one considers reaction yield and optimisation, leading us to the desire to automate this process for application in both research and industrial settings. The project is suitable to a chemistry or chemical engineering graduate and aligns with the recently opened National Robotarium at Heriot-Watt University (where there will be opportunities to integrate into this Research Institute).

Supervisors: Dr S J Dalgarno, Dr F Vilela, Prof Colin Raston

Catalysis in the Laboratory Astrochemistry of Nanocarbon Formation in Space (CAstroCat) (Open to UK students only)

This PhD opportunity will be in the Laboratory Astrochemistry research group at Heriot-Watt University, Edinburgh. This project, aligned with the recently funded EPSRC project Astrocatalysis: In Operando Studies of Catalysis and Photocatalysis of Space-abundant Transition Metals (AstroCat, EP/W023024/1), will provide students with the opportunity to explore the cutting edge of laboratory astrochemistry and modern catalytic science. The project also aligns with goals of the COST Action 21126 - Carbon molecular nanostructures in space (NanoSpace).

Around 20% of carbon in the Milky Way is locked up in the form of polycyclic aromatic hydrocarbons and carbon nanomaterials including fullerenes. While such materials are known to be formed in the atmospheres of old, carbon-rich stars, this primary material is readily destroyed in the harsh environment of interstellar space. A bottom-up process is required to explain observations of such materials in environments far from such stellar sources. We know that iron can act as a catalyst for the formation of such materials in the laboratory using simple hydrocarbons as a source of carbon. In this project, we will explore the role of single atoms of iron and small iron clusters (Fex; x = 2 - 3) generated by de-carbonylation of the corresponding carbonyl clusters using heat, light and electrons in promoting aromatisation of carbonaceous species under conditions that parallel those in interstellar environments moving towards star and planet formation.

The project will take a combined experimental and computational approach. Experimentally, the student will use the surface science tools available to the Heriot-Watt University Laboratory Astrochemistry group to explore the adsorption, desorption, and reactions of ethyne, propyne, cyano-ethyne and propynal on model silica dust grain surfaces both with and without single atoms and nanoclusters of iron. We will explore the formation of closed ring compounds such as benzene and pyridine, derivatives of which are increasingly being observed in proto-planetary environments; are known to be a major component of carbonaceous meteorites; and are a step towards larger carbonaceous materials. Computationally, and in collaboration with Professor Albert Rimola from the Universitat Autònoma de Barcelona, a project partner in the AstroCat Project, we will build on observations that indicate substantial degrees of electron donation from carbonaceous p electron systems to sp2 silicon centres on bare silica nanoclusters such as (SiO2)10. We will explore the interaction of ethyne and hydrogen cyanide with such nanoclusters. and with nanoclusters acting as a support for single atoms, dimers, and trimers of iron as models of potential catalytic centres with the goal of elaborating reaction pathways, intermediates and transition states, activation barriers and reaction rates. Short scientific exchange visits to our Spanish collaborators are planned.

Supervisors: Prof MRS McCoustra, Dr Humphrey Yiu

Development of Hybrid Nanoscale Ionic Materials in Continuous Flow (Open to UK students only)

A new class of hybrid particles, nanoscale ionic materials (NIMs) has been recently reported. These consist of a charged inorganic nanometer-size core electrostatically bound to an organic canopy of opposite charge. By exploiting dynamically reversible interactions, NIMs offer new pathways to the design of shape-memory, self-healing, stimuli-responsive and adaptable materials. Examples of hydrogels and composites based on ionically modified silica particles interacting electrostatically with polymer matrices have been recently reported but work in this area is still very limited, both in terms of understanding the mechanism that leads to enhanced or new properties but also to exploit their full potential. 

Our group has experience in organic-inorganic hybrids incorporating nanoparticles. In the past year, we have started new work on (1) one-step synthesis and surface modification of iron oxide particles and (2) NIMs using silica, through UG projects. The PhD candidate working in this area will explore a wide range of related aspects including the relationship between structure and interactions, mechanical and rheological response, as a function of interaction strength, in a range of systems (different polymer matrices and inorganic particles). Furthermore, the PhD candidate will be exploring novel synthetic pathways in the development of NIMs focused on continuous flow processes, with emphasis on the design and 3D printing of bespoke flow reactors that enable suitable scale-up strategies.  

Supervisors: Dr V Arrighi, Dr F Vilela

PhD in Chemistry: Atmospheric Remediation Catalysis in Healthcare Applications (ARCHA) (Open to UK students only)

This PhD opportunity will be in the Catalysis Research Group in the Institute of Chemical Sciences of Heriot-Watt University, Edinburgh. This project aims to develop an ambient catalytic system that can split nitrous oxide (N2O) emitted within a clinical setting into environmentally inert products. The project will also explore the catalytic destruction of halothane-based anaesthetics with the overall goal of addressing required reductions in greenhouse gas emissions. Three types of catalytic systems will be investigated: thermal, photo-assisted and microwave-assisted systems. An on-the-bench apparatus will be developed to demonstrate the efficacy of the system.

Nitrous oxide (N2O) is a potent greenhouse gas with a global warming potential roughly 300 times that of CO2 and is the dominant ozone depleting substance globally. As a medical gas, it is exhaled by the patient virtually unchanged into the environment and leaks into the atmosphere where it remains stable for up to 120 years. In addition to its deleterious climate effects, it a substance regulated by COSSH. Chronic occupational exposure to this gas has been shown to depress vitamin B12 function leading to pernicious anaemias in healthcare staff. In 2022, NHS Lothian undertook an investigation of N2O levels within delivery suites at the Royal Infirmary of Edinburgh which demonstrated a regular breach of safe exposure limits to this chemical.

The project aims to investigate THREE types of catalytic systems for N2O splitting. Thermal catalytic decomposition of N2O has been extensively investigated. It has found that Rh or Ru on inert oxide (Al2O3, SiO2 and mixtures thereof) supports are likely most effective in thermal catalytic cracking of N2O. We aim to search for a niche catalyst with optimal splitting activity and operating conditions, including using nanoprous supports and combination of metals. To reduce the operating energy burden, we are also keen to investigate the feasibility of photocatalytic splitting of N2O, using transition metals (Cu, Ag and Au) on TiO2 or TiO2 on graphitic carbon nitride. The third system that we aim to study is microwave-assisted catalysis, using dielectric supports. These three systems will be compared in terms of catalytic activities, efficiencies, and lifetimes in bench-scale experiments with varying operational conditions (flow rate, temperature, humidity level, N2O concentration, and energy consumption. An initial cost analysis (Bill of Materials, Cost of Goods) for each catalyst in preparation will also be carried out for the development of a fully integrated prototype demonstrator to be carried out in a future project. The project will also explore the catalytic remediation of halothane derivatives, which are also widely used globally for general anaesthesia and are also potent greenhouse gases.

Supervisors: Prof MRS McCoustra, Dr Humphrey Yiu, Prof M Desmulliez

Bifunctional Polymerisation Catalysts (open to UK students only)

Polymers play a vital role in our everyday lives but their production is heavily reliant on fossil fuels and their waste has had a significant, negative impact on the environment. With an obvious need to move away from using fossil fuels and begin harnessing our natural resources in a sustainable way, the reuse and recycling of plastic has become critically important.

Thermosets contain cross-links between the polymer chains that prevent the material softening when it is heated. This makes thermosets ideal choices for applications where heat resistance and mechanical strength are required but this also makes them almost impossible to recycle. These make up around 15% of global annual production therefore a thermoset plastic which is both recyclable and derived from a sustainable resource would be an important breakthrough.

This project aims to create reusable, recyclable, and sustainable thermosets by developing a metal complex which is capable of simultaneously catalysing two different polymerisation reactions.

We will explore the creation of a thermoset materials from renewable resources through tandem polymerisation reactions. Furthermore, by incorporating the cleavable groups within the polymer backbone we achieve an accessible method to break the internal crosslinking and recycle the material.

The aim would be to derive polymers that can ultimately be exploited commercially, therefore we will also explore the relationships between molecular structure and mechanical properties, and determine how the catalyst design influences the properties of these materials. This will include investigating their potential to be incorporated into thermoset composite materials, which will be beneficial for commercial exploitation.

Supervisors: Dr R.D. McIntosh, Dr Stephen Mansell

Designing New Organometallic Catalysts for Alkane C-H Functionalisation (open to UK students only)

This project will study the C-H functionalisation of light alkanes - methane, ethane and propane. These alkanes represent a potentially valuable chemical feedstock, however, currently they are either used as fuel or, worse, simply flared at source due to difficulties in collection and transportation that make their use uneconomic.

The project will use computational modelling to design new organometallic catalysts for the selective, low-energy functionalisation of these alkanes. Target processes include dehydrogenation to alkenes (the ubiquitous chemical feedstock), hydromethylation of alkenes and alkane oxidation to alcohols. Each process represents a significant ‘valorisation’ of the alkane and provides a route to engage these currently under-utilised, but abundant feedstocks in chemical manufacturing.  

In previous work we have shown that once an alkane is bound at a transition metal centre, the key C-H activation step in which the usually inert C-H bond is broken can often proceed with a low barrier (see e.g. J. Am. Chem. Soc., 2021, 143, 5106; J. Am. Chem. Soc., 2019, 141, 11700). Improved methods to promote alkane binding are therefore central to the overall process. We have shown that this pre-equilibrium can be biased toward alkane binding by working in the solid state and that under these conditions C-H activation can become readily available at room temperature. This then opens the way to further alkane functionalization reactivity, e.g., dehydrogenation or hydromethylation.

In this project you will learn an array of computational techniques including DFT calculations to model reaction mechanisms and a variety of electronic structure methods (QTAIM, NBO, ETS-NOCV, NCI plots) to rationalise reactivity. Calculations will be performed both on molecular complexes and in the solid-state using periodic-DFT. Ultimately the aim is to facilitate the efficient carbon-management of fossil- or bio-derived alkanes beyond their simple calorific use.

The project will be performed in collaboration with the Weller group at the University of York who will perform parallel experimental studies, while the work at Heriot-Watt will be purely computational in nature.

Supervisor: Prof S A Macgregor

Dynamics of Atmospherically Relevant Gas-Liquid Surface Reactions Probed through Real-Space Imaging (open to UK students only)

You will develop and exploit novel, laser-based techniques to probe the scattering of key reactive molecules, such as the OH radical, at liquid surfaces. These reactions are the first elementary step in the ‘ageing’ of atmospheric aerosol particles, in which primary pollutants are oxidised to more hydrophilic species. This affects the ability of the aerosol particles to act as cloud condensation nuclei and changes their optical properties, both of which have important climatic consequences. The method we have developed to probe these reactions uses laser pulses to generate sequences of real-space images by exciting laser-induced fluorescence from the OH molecules as they travel towards and are scattered from the liquid surfaces. From these ‘movies’ of the scattering process, we can deduce how much of the OH survives a collision with the surface, and its resulting speed and angular distributions. This provides unprecedented mechanistic insight on reactions at different surfaces. So far, we have examined some relatively simple model surfaces, but are now moving on to a wider range of more complex chemical functionality more representative of real atmospheric aerosols. We also aim to use custom-designed self-assembled monolayer surfaces to investigate reactions with important functional groups which may not be easy to study in liquids. The interpretation of the experiments is assisted by complementary molecular dynamics simulations of liquid surface structures. There is scope to extend the experiments through additional novel laser-absorption methods that probe the products of these reactions directly. This work is part of a large collaboration funded through a major joint EPSRC Programme Grant 'New Directions in Molecular Scattering' with University of Oxford, involving regular interactions and the opportunity for exchange visits.

Supervisor: Prof K G McKendrick

Reactive-Atom Scattering as a Novel Probe of Ionic-Liquid Surfaces (open to UK students only)

Ionic liquids have a unique combination of physical properties. Among their wealth of potential applications are processes, such as multiphase catalysis, where their surfaces are of primary interest. The uptake of gas-phase molecules and their transport through the gas-liquid interface are crucial aspects of catalytic performance. You will develop new methods to probe the composition and structure of ionic-liquid surfaces, building on our recent demonstration that reactive-atom scattering coupled with laser-induced fluorescence has high surface selectivity and chemical specificity. You will explore possibilities for new reactive probe species that generate a distinct reactive product which is uniquely diagnostic of the presence of particular functional groups at the liquid surface. The experimental work is complemented by molecular dynamics simulations of the structure of ionic-liquid surfaces. This work is part of an EPSRC-funded project, in which the collaborators at University of York and internationally will provide expertise in chemical synthesis, complementary measurements, and industrially relevant applications. It complements a wider collaboration funded through a major joint EPSRC Programme Grant 'New Directions in Molecular Scattering' with University of Oxford. There will be regular interactions and the opportunity for exchange visits with all the collaborators.

Supervisors: Prof K G McKendrick, Prof Matthew Costen

Inelastic and Reactive Molecular Scattering Dynamics (Open to UK students only)

Molecular radicals, such as NO and OH, are important in a wide range of environments, including planetary atmospheres, combustion and technological plasmas. Understanding their interactions with other gas phase species is important for modelling of the chemistry of these environments, and they have also emerged as test beds for experiment and theory. You will use state-of-the-art crossed molecular beam scattering methods, combining initial quantum state preparation and velocity-map ion-imaging detection, to probe the dynamics of the inelastic and reactive scattering of NO, OH and other radical species in unprecedented detail. Examples include: novel measurements of the non-adiabatic dynamics of electronic quenching of electronically excited NO; reactive scattering of OH with volatile organic compounds at low collision energies; and inelastic collisions of radicals with initial rotational angular momentum. The experimental results will be interpreted with the aid of ab initio potential energy surfaces and associated classical and quantum scattering calculations, performed in close collaboration with theoreticians.

This work is part of a large collaboration, within Heriot-Watt and externally with the University of Oxford, funded through a major EPSRC Programme Grant ‘New Directions in Molecular Scattering’. There are regular on-line and in-person meetings, and the opportunity for exchange visits to our collaborators in Oxford.

Supervisor: Prof Matthew Costen

Inherently antibacterial-antiviral plastics (open to UK students only)

The need for materials to resist bacterial and/or virus growth on their surfaces has wide implications in various applications including medical and healthcare settings, water supplies and food packaging. Recent studies have shown that the Covid virus was able to survive on solid surfaces for extended periods and bacteria are known to colonize water pipes and can lead to waterborne infections and diseases if left untreated. A potential solution to these systemic issues is the use of plastics that are able to inhibit or completely prevent bacterial or viral growth. Current antimicrobial methodologies typically use commercial coatings that incorporate metallic (often Ag or Cu) nanoparticles or leachable compounds that are able to defeat the bacterial or viral threats. However, in both cases the efficacy is limited either by the loss of the active compounds out of the plastics with time and/or by the lack of biocompatibility of the plastic additives. In addition, since these are usually thin coatings, mechanical wear can remove the coatings from the surface of the material with time.

Given the limitations to current approaches, this PhD project will develop plastics that are inherently antibacterial and antiviral. Such plastics need to maintain their antimicrobial activity effectiveness over time and regardless of how the plastic is shaped, cut or scratched, whilst achieving a minimum set of mechanical and thermal properties. The development of such a functionally active plastic in this project, will exploit use of high-throughput microbial screening, polymer synthesis, polymer processing and property evaluation. As such, the project is ideally suited to someone who wishes to develop their skills at the intersection of material science, synthetic chemistry and microbiology.

Supervisors: Prof D G Bucknall, Dr Tony Gutierrez, Prof MRS McCoustra, Dr R.D. McIntosh

Probing the Dynamics of Atmospherically Relevant Gas-Liquid Surface Reactions using Velocity-Map Imaging (open to UK students only)

You will study atmospherically relevant chemical reactions at the gas-liquid interface in unprecedented detail, using high-resolution laser-based techniques coupled with velocity-map imaging (VMI) methods. This imaging technique allows us to take ‘pictures’ of the fate of products of a chemical reaction, which will enable us to develop an in-depth understanding of the mechanisms involved with reactants such as Cl radicals. In combination with computational techniques, you will be able to unravel the intricate multichannel dynamics that occur at atmospherically relevant gas-liquid interfaces with unprecedented resolution. Such reactions of radicals with liquid surfaces are very important in the oxidative aging of atmospheric aerosols

This work is part of a large collaboration funded through a major joint EPSRC Programme Grant 'New Directions in Molecular Scattering' with University of Oxford, involving regular interactions and the opportunity for exchange visits.

This project is predominantly experimental giving you the opportunity for training and development in the use of: laser systems, vacuum chambers, imaging detectors, data acquisition & analysis, and project management.  In addition to practical lab skills there will also be the opportunity to participate in complimentary computational studies using molecular dynamics simulations.

Supervisor: Dr SJ Greaves

How to apply

When applying for Studentships, please read over our advice on: How to Apply.