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

Applications for PhD studentships for September/October 2024 starts are now open. For more information on the projects listed below, please contact the named supervisor.

Requirements

All applicants must have or expect to have a 1st or 2:1 class MChem, or equivalent degree by autumn 2024. 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 £19,237 per year (from 1 October 2024) and full fees will be paid, for 3.5 years.

Current project vacancies

A new method to probe the surface structures of liquids relevant to multiphase catalysis

A new method to probe the surface structures of liquids relevant to multiphase catalysis (Open to UK Students only)

This PhD opportunity will be in the Molecular Scattering research group at Heriot-Watt University, Edinburgh.

Ionic liquids are essentially salts that are molten at ambient temperatures. They have a unique combination of physical properties, which has made them very attractive in a wide range of applications. Among them 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. They are controlled by the molecular-scale structure of the gas-liquid interface. Because ionic liquids are chemically heterogeneous, consisting of charged, polar, and non-polar groups which are constrained not to separate because they are chemically bonded, they often exhibit strong ordering at the interface. As a result, the nature of the surface encountered by a gas-phase molecule can be very different from the average bulk composition.

There are existing methods which attempt to measure the composition and structure of liquid surfaces, but they all suffer from limitations on the penetration depth to which they probe and/or chemical specificity. In this project, you will develop new methods to probe ionic-liquid surfaces. They build on our recent demonstration that reactive-atom scattering has high surface selectivity and chemical specificity. The essence of the method is to direct a reactive probe atom at the surface, where it reacts only with a specific molecular site. The selective product is detected when it escapes into the gas phase, in our implementation by laser-induced fluorescence spectroscopy.

Our original demonstration of this concept used O atoms as the probe, producing OH radical products. We have had considerable success with this method in characterising the exposure of alkyl groups at the surfaces of different types of ionic liquids and, importantly, their mixtures. This has motivated us to develop additional combinations of probe and detected product to be able to detect a wider range of functionalities. You will exploit and extend our recent discovery that Al atoms, and potentially ions, produced in the laser ablation of a solid Al target, provide a viable probe of exposed fluorinated groups through the detection of AlF products.

This is an exciting development because many fluorine-containing anions are already widely used in many practical applications of ionic liquids. More specifically, fluorination of alkyl substituents in ionic liquids modifies their physical properties significantly. Mixtures of alkyl and fluoroalkyl liquids therefore have potential for fine-tuning catalytic performance when used as the stationary phase in multiphase catalysis.

You will complement your experimental work with molecular dynamics simulations of the structure of ionic-liquid surfaces. These provide predictions of the surface composition which help interpret and guide experiments.

This work is part of a wider collaboration funded through a major joint EPSRC Programme Grant (https://molecularscattering.com/) with University of Oxford. It has also been supported by separate EPSRC joint funding with collaborators at University of York, who provide expertise in chemical synthesis and complementary physical measurements. International collaborators explore correlations with catalytic activity in industrially relevant applications. There will be regular interactions and the opportunity for exchange visits with all the collaborators.

Supervisor: Prof. Ken McKendrick

Assembly of porous organic crystalline materials for sustainable separation technologies

Assembly of porous organic crystalline materials for sustainable separation technologies (Open to UK Students only)

This PhD opportunity will be within the MALchemy research group at Heriot-Watt University, Edinburgh.

Rapid and unsustainable industrial growth has led to many global challenges, including the significant rise in greenhouse gas emissions and the accumulation of hazardous environmental pollutants. The expedited real-world deployment of new materials has become imperative for tackling these global societal challenges. Selectively porous solids have tremendous potential to filter contaminants from the environment and revolutionise energetically expensive separation processes that account for 10-15% of global energy demand (Nature, 2016, 532, 435).

This project will focus on the development of new, joined-up synthetic and crystallisation workflows to accelerate the discovery of molecular hosts that can be processed into porous organic solids. The research project will be driven by critical environmental and industrial separation challenges, where fine-tuning porosity and structure across various length scales is pivotal to performance.

The candidate will receive training in chemical synthesis, crystallisation, materials characterisation, and machine learning tools. The project will focus on the following areas: Synthesising organic molecules with guest-accessible pores and optimising their synthesis using machine learning / Developing tools to screen reactivity and crystallisation using industrial and environmentally relevant templates / Implementing new tools to optimise the crystallisation of organic molecules into structures that can be assembled into porous membranes.

Core activity will align with growing interdisciplinary research at Heriot-Watt through its Global Research Institutes (GRIs) in Net Zero (https://www.hw.ac.uk/uk/research/net-zero.htm) and Robotics (https://www.hw.ac.uk/uk/research/the-national-robotarium.htm). These GRIs have state-of-the-art equipment, and the student will have a unique opportunity to interact with researchers in the GRIs to develop new skills that align with future career opportunities in academia and industry.

As well as a leading research activity, the student will have the opportunity to develop new skills in these areas and work with industrial partners working with the Institute of Chemical Science at Heriot-Watt, including through The Continuum Lab (https://analysisforindustry.site.hw.ac.uk/about/cf/).

The ideal student should have a background in the chemical sciences with a keen interest in learning new skills at the interfaces of chemistry, computer sciences, and engineering. Working safely in a laboratory and having excellent English communication skills are essential to the post.

Supervisor: Dr Marc Little

Astrocatalysis at Near-ambient Pressure – Transition Metal Clusters

Astrocatalysis at Near-ambient Pressure – Transition Metal Clusters (Open to UK students only)

As recently demonstrated [1,2], Fischer-Tropsch chemistry is potentially an important catalytic chemistry in space environments at high temperatures (T>100 K) and pressures (P>>10-4 mbar) converting the dominant simple species (H2 and CO) into more complex organic molecules over transition metal catalysts. Moreover, it is likely that the similar Haber-Bosch chemistry may catalytically convert H2 and N2 into NH3 in such environments. Mineral phases (mixtures of oxides of silicon, magnesium, and iron) observed in space, are likely supports for the clusters of transition metal (Fe, Ni and Co) atoms necessary to enable these chemistries.

This project, as part of the EPSRC-funded Astrocatalysis: In Operando Studies of Catalysis and Photocatalysis of Space-abundant Transition Metals (EP/W023024/1) programme, will address a fundamentally important question in such catalytic systems as to the size of the metal agglomerate that is the active site in the catalysis. We speculate that such clusters might range from the molecular scale (single to a few atoms) to truly metallic and even plasmonic clusters (when considering photocatalytic processes). Current work in the project is focussing on single and few atom systems. This project will open experimental explorations of cluster size effects in these catalytic processes.

The project will be based in the Astrochemistry Group of Professor Martin McCoustra at Heriot-Watt University in Edinburgh. It will utilise the unique UHV apparatus developed there for studies of astrochemical processes on surfaces and in thin films to study adsorption and reaction on, and desorption from, relevant materials (sized-selected clusters deposited on a suitable substrate) under UHV. In addition, through collaboration with the Diamond Light Source (DLS) at Harwell near Oxford, we are planning equivalent investigations using beamline B-07 near-ambient pressure using X-ray absorption and photoemission spectroscopies to help us cross the catalytic pressure gap.

This PhD project will be funded through a James Watt Scholarship supported by Heriot-Watt University as part of the EPSRC project Astrocatalysis: In Operando Studies of Catalysis and Photocatalysis of Space-abundant Transition Metals (EP/W023024/1). The funding is only available to UK residents.

Supervisors: Prof. Martin McCoustra, Dr Humphrey Yiu, Dr Victoria Cabedo, Prof. Georg Held

Co-delivery of inorganic and organic antibiotics for tackling AMR bacteria

Co-delivery of inorganic and organic antibiotics for tackling AMR bacteria (Open to UK students only)

Antimicrobial resistance (AMR) is a global concern as some bacteria developed resistance towards certain types of antibiotics. Development of new antibiotics does not match the pace of the progressing AMR. Therefore, scientists start to search for new systems such as co-delivery of multiple existing antibiotics and anticipate that the synergy from these antibiotics could boost the overall antimicrobial activities.1 Here, we aim to develop a biodegradable platform for co-delivery of inorganic and organic antimicrobial species. We had already tested several polysaccharide platforms for the delivery of gallium, which has been approved by the FDA as an inorganic antimicrobial species. However, gallium alone does not show a high antimicrobial activity towards some bacteria, notably E. coli. A co-delivery system with a known antibiotic may (1) boost the antimicrobial activity and (2) reduce the use of organic antibiotics. The student will also test the antimicrobial activity (e.g., MIC and MBC) on bacterial culture using a combination of Ga with a shortlist of beta-lactams. The successful combinations will then be used as testing pairs for co-delivery systems, notably carboxymethyl cellulose matrices. We will also test successful formulation on biofilms, which are thought to be linked to an estimate of 80% of all infections.

This project is a collaborative project with Dr Leena Kerr (EGIS, HWU).

Supervisors: Dr Humphrey Yiu, Dr Leena Kerr

Combined multi-scale modelling and experimental studies of polymer nanocomposites used in subsea connectors

Combined multi-scale modelling and experimental studies of polymer nanocomposites used in subsea connectors (Open to Students Workdwide)

Multifunctional subsea cables are widely used in infrastructure connections between land-based facilities, surface ships or platforms to assets on the seabed. The cables can have multiple operational roles (or combination of roles), including high power transmission, fluid transport and communications. These single or multi-functional cables utilize a range of polymers where their dielectric performance, as well as mechanical properties, such as modulus, wear resistance etc. are essential for the operational functionality in often challenging subsea conditions.

In this project we will explore high performance engineering plastics and elastomers and how the use of nanomaterials can potentially improve the dielectric behaviour of the polymer without compromising their mechanical properties.

We will employ a combination of multiscale modeling together with a detailed experimental program, which will both validate the modeling but also provide insight into the polymer behaviour. The goal of the project will be to develop a molecular level understanding of polymer nanocomposites that will enable a predictive capability of their dielectric and thermo-mechanical properties.

The multiscale modeling will build upon fully atomistic molecular dynamics (MD) modelling to allow simulation of the semi-crystalline structures (with realistic levels of amorphous and crystalline phases) of the polymers. This molecular modelling will also allow inclusion of a range of nanoparticles (NPs). The atomistic MD models will be used as the input to larger scale modeling such as multi-scale generalized methods of cells (MSGMC) micromechanic code to enable macroscopic properties of the individual nanocomposites to be calculated. A range of NPs will be studied with different chemistries (i.e. dielectric characteristics), surface functionalities and concentrations and the dependence on both dielectric behaviour and thermo-mechanical properties established.

Based on the outcome of the modeling, promising nanocomposites will be evaluated experimentally. Samples will be prepared using small-scale melt processing methodologies to simulate full-scale industrial compounding and melt processing operations. Critical process parameters will be evaluated, in particular melt rheology behaviour and the impact of the NP inclusions. The injection molded polymer nanocomposites will be evaluated for their dielectric breakdown strength, as well as thermos-mechanical properties including modulus (from stress-strain measurements), thermal properties (incl. Tg, Tm), and creep. The properties of the polymer nanocomposites will be corelated against key metrics such as the degree of dispersion of the NPs (related to the surface functionalization), their effect on the polymer crystallinity and concentration. Results from the experimental measurements will be compared to modeling results and corrections to the modeling processes adapted as necessary.

The end goal of the project will be the establishment of a robust multi-scale model for nanoparticle containing polymer nanocomposites, that has been validated against a detailed series of experiments. The combined modeling and experimental results will provide a robust predictive capability that can potentially be used for a range of engineering plastic nanocomposites.

Fully funded EPSRC industrial CASE studentship: The Industrial CASE project will be co-supervised by experimental and modeling experts from both Heriot-Watt University and Siemens Energy. This project is a fully funded 4 year CASE PhD studentship during which the successful candidate will spend around 3 months placement at Siemens Energy at their facilities either in Ulverston or Aberdeen. Additionally, the CASE studentship comes with a £4k p.a. top up to the standard PhD stipend as well as additional funding for consumables, small equipment, travel and conference attendance.

Supervisors: Prof. David Bucknell, Prof. Clare McCabe, Prof. Peter Cummings, Dr Mike Jeschke

Csp3-H Zincation: Functional Group Tolerant Modifications of Pharmaceutical Moieties

Csp3-H Zincation: Functional Group Tolerant Modifications of Pharmaceutical Moieties (Open to UK students only)

Selective C-H functionalisation is a gold-standard reaction in synthetic chemistry for pharmaceutical and natural product synthesis, adding complexity and value to simple starting materials while generating the minimum possible waste. Medicinal chemistry prefers molecules with a high degree of 3-dimensional structure, equating to a high proportion of sp3 (compared to sp2 or sp) carbons[1,2]. C-H functionalisation of sp3 centres is typically carried out in research and scale-up labs using organo-lithium or organo-magnesium reagents. However, these highly reactive species are incompatible with the delicate functional groups often found in pharmaceutical synthesis late-stage intermediates. Organo-zinc reagents are well understood to be tolerant of a wide variety of functional groups which would be destroyed by organo-lithiums or -magnesiums, and zinc-mediated C-H functionalisations have been reported for sp2 positions, though Csp3-H zincations are almost unknown[3].

Recently, we have developed the first example of a Csp3-H functionalisation of a key pharmaceutical motif, alkylthiadiazole, enabled by a zinc complex[4]. During this project, you will explore applying this strategy to a range of other common drug moieties – in each case, this will involve optimisation of Csp3-H zincation/functionalisation conditions to the new substrate before exploring the substrate scope as well as electrophilic trapping and Pd-catalysed Negishi couplings in both batch (flask) and continuous flow conditions as well as determining reaction mechanisms. The project will equip you with a range of highly desirable skills in practical organic synthesis, advanced synthetic technologies including flow chemistry and reaction monitoring instrumentation and mechanistic studies. Zinc-mediated Csp3-H functionalisation is an underexplored area, and as such this project will afford you significant freedom to guide the direction of research according to your interests. Research will take place in the Heriot-Watt Institute of Chemical Sciences (ICS) which provides a vibrant, supportive and inclusive environment for chemistry research across a wide range of fields. Flow chemistry and reaction monitoring will be facilitated by the presence of the Continuum Flow Lab (https://analysisforindustry.site.hw.ac.uk/about/cf/), a cutting-edge facility dedicated to these vital enabling technologies, experience with which is in high demand from the pharmaceutical industry.

For details of our previous research, please visit the Barker group website: https://barkergroup.wordpress.com/.

Supervisor: Dr Graeme Barker

Developing and understanding organometallic late transition metal complexes for C-H and C-C activation

Developing and understanding organometallic late transition metal complexes for C-H and C-C activation (open to UK students only)

The Mansell research group are currently looking at two systems that are capable of reactions with some of the least reactive bonds known, specifically C-H (both intra and intermolecular) and C-C (currently intramolecular) bond activation and functionalisation.1

Following on from several publications,2,3 Ru and Rh systems will be investigated to explore the idea of electronic control over C-H activation using Ru phosphinine complexes2 and Rh-NHC catalysts for improving selectivity in catalytic C-H borylation using diboron(4) reagents.3

The PhD student on this project will develop their skills in organometallic chemistry, including high integrity Schlenk line and glovebox techniques, hands-on multinuclear NMR spectroscopy and X-ray diffraction. You will gain useful experience in making and coordinating N-heterocyclic carbene ligands, low valent phosphorus chemistry and the synthesis of precious metal starting materials.

To increase our understanding of these reactive systems further, liquid state ultrafast time-resolved studies will also be conducted in collaboration with the group of Prof Dave Townsend (Heriot-Watt University) to give detailed information on the reaction mechanisms of these fascinating complexes.

For a general overview of work in the Mansell group, please see: www.mansellresearch.org.uk

Supervisors: Dr Stephen Mansell, Prof. Dave Townsend

Dynamic Bonding – A versatile platform for composite recycling

Dynamic Bonding – A versatile platform for composite recycling (open to UK students only)

Summary: Fibre-reinforced thermoplastics are high-performance composites that are finding increasing applications in automobile, sport and construction industries. Increased uptake of these important materials would be enhanced by improvements to production approaches and importantly in the drive to circularity and achieving net zero targets, the ability to recycling materials. To meet these production and recycling challenges, we will explore the inclusion of thermally activated dynamic covalent bonds into the thermoplastic monomers. These dynamic links will provide the ability to repeatedly polymerize and depolymerize the thermoplastic, thereby allowing both easier production and easier separation of the resin from the fibre reinforcements. This PhD will develop novel thermoplastic fibre-reinforced composites that exploit dynamic linkages.

Background and Context: The rapid growth and exploitation in the use of composites is coupled with a realisation that there is a significant environmental impact associated with the accumulated waste they generate. The nature of the crosslinked thermoset matrices make them unable to be reshaped or reformed once cured and difficult to treat due to their chemical resistivity. By comparison, thermoplastic composites (TPCs) have a number of benefits over thermoset polymer composites not only because of their superior toughness and fatigue resistance, but also because significantly, they offer the possibility of circularity, since they can be readily repaired and remoulded, offering multiple options for reuse and repurposing, as well as offering viable methods for sustainable recycling routes. Thermoplastic composites can in principle be produced using any thermoplastic, potentially offering composites with a massive palette of properties which would be impossible to achieve with conventional thermoset chemistries. Despite these obvious advantages the take-up for TPCs in manufacturing has been slow. In part this is because of challenges to easily produce fibre reinforcement composites. To avoid these issues and increase compatibility with common processing methodologies exploited to make thermosetting composites, low molecular weight oligomers or monomers can be infused into the dry fibres and then polymerized in-situ, as demonstrated with nylon-6 thermoplastics composites.

Whilst TPCs can be readily reshaped after formation, because of the high melt viscosity of the polymer, full recycling of the composite by complete separation of the polymer from the reinforcement is still challenging. A promising route to developing a more environmentally friendly, easy-to-recycle composite is to utilise dynamic interactions (e.g. H-bonding, dynamic covalent bonds or electrostatic interactions) which can trigger the polymerisation/depolymerisation via an external stimulus. An important consequence of exploiting dynamic interactions within the polymer backbone is that the molecular weight and viscosity of the material can be increased or lowered on demand. This allows for simpler separation of the polymer and the reinforcement and allows both the reinforcement and the polymer to be fully recycled without use of large volume of solvents, loss of either component or their properties. In this PhD project we will focus on temperature dependent dynamic covalent bonding.

Research Concept and Objectives: Dynamic covalent bonds (DCBs) have the potential to overcome both technical and commercial challenges to producing fully recyclable TPCs. They can overcome two of the most significant issues to address: separation of the reinforcement from the polymer by cleaving the polymer into flowable low molecular weight chains and improving the adhesion of the polymer to the reinforcement by allowing us to reversibly, covalently bond the polymer to the reinforcement. Many functional groups could potentially be used for DCBs, but we will focus Diels-Alder (DA) reactions, because the reaction forms stable C-C bonds, is 100% atom efficient and it occurs at readily accessible temperatures. It is important that any DCB polymer we develop must retain the characteristic properties of the parent materials and thus be applicable to use in TPCs

This is a collaborative project between the materials chemistry group at Heriot-Watt University and the composite engineering group at Edinburgh University.

Supervisor: Prof. David Bucknall, Dr Ruaraidh McIntosh, Dr D Roy

Dynamics of atmospherically relevant gas-liquid surface reactions of the OH radical

Dynamics of atmospherically relevant gas-liquid surface reactions of the OH radical (open to UK students only)

This PhD opportunity will be in the Molecular Scattering research group at Heriot-Watt University, Edinburgh.

The OH radical is one of the principal oxidants in the atmosphere. Its reactions with many natural and man-made compounds are the first steps towards their degradation and removal. It plays a particular role in the oxidation of organic compounds which have accumulated on atmospheric aerosol particles. This ‘ageing’ of the particles affects their properties, including ability to act as cloud condensation nuclei and to scatter light. The balance between the cooling and heating effects of aerosols remains the largest source of uncertainty in climatic models that attempt to predict future atmospheric temperatures.

In this project, you will develop and exploit novel, laser-based techniques to probe the scattering of OH radicals at liquid surfaces, chosen to mimic the types of chemical functionality present on real aerosol-particle surfaces. The method we have developed 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 several different types of valuable information. The overall intensity of the scattered signal, relatively to that for an inert surface, reveals the survival probability and its complement, the uptake coefficient. This is one of the key parameters in climate models. At a deeper level, the speed and angular distributions give unprecedented insight into reaction mechanisms 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 because of practical constraints of melting point and vapour pressure. 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 (https://molecularscattering.com/) with University of Oxford, involving regular interactions and the opportunity for exchange visits.

Supervisors: Prof. Ken McKendrick, Prof. Matthew Costen

Dynamics of molecule-molecule inelastic scattering: Experiment and theory to study correlated rotational excitation in collisions of NO and CO with small molecules

Dynamics of molecule-molecule inelastic scattering: Experiment and theory to study correlated rotational excitation in collisions of NO and CO with small molecules (open to UK students only)

This PhD opportunity will be in the Molecular Scattering research group at Heriot-Watt University, Edinburgh.

Gas-phase inelastic collisions are of fundamental importance in a wide range of environments, from dense interstellar clouds, through planetary atmospheres to technological plasmas and combustion. Understanding these collisions, and being able to accurately model them, is vital for understanding and predicting the chemistry of these environments. Because of their (relative) simplicity, rotationally inelastic collisions, in which translational and rotational energy are exchanged, have also become test beds for both experiment and theoretical modelling. In the last few years, the forefront of this field, including our own work at Heriot-Watt, has focused on the correlations of rotational excitation in molecule-molecule collisions. This can be expressed as the question ‘If molecule A is formed in state j1, what is the distribution of populated rotational states, j2 for molecule B?’. An associated question is then ‘What is the distribution of scattering angles (the differential cross section) for a specific j1-j2 product pair?’.

Our experiments use state-of-the-art methods, in which the collision partners are first prepared in molecular beams, then are crossed in high vacuum. An additional step of optical-state preparation with an ultraviolet or infra-red laser provides full rotational-quantum-state resolution in one of the colliders. The products of the collision are then probed by resonance-enhanced-multiphoton ionisation, coupled to velocity-map ion-imaging. This provides full rotational-quantum-state resolution in the probed product, and through conservation of energy and momentum also provides the correlation of scattering angle with the internal energy of the unobserved collision partner. Typical systems include NO and CO as the probed species in collisions with other small molecules e.g. N2, CO, O2, CH4, CO2. These experiments proceed hand-in-hand with theory, where ab initio potential-energy surfaces that describe the forces between the collision partners are used in either classical- or quantum-scattering calculations to predict and interpret the experimental results. You will have the opportunity to learn state-of-the-art experimental methods, including using high-vacuum apparatus, multiple laser systems and the associated integrated data acquisition and control, as well as developing expertise in image processing, custom data analysis and classical and quantum scattering methods.

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’ (https://molecularscattering.com/). There are regular on-line and in-person meetings, and the opportunity for exchange visits to our collaborators in Oxford.

Supervisors: Prof. Matthew Costen, Prof. Ken McKendrick

Excited electronic states in Photomedicine

Excited electronic states in Photomedicine (Open to UK students only)

This studentship will involve understanding the mechanisms of action in various types of photomedicine, i.e., using light to initiate reactivity. Work will be computational and involve state of the art methods to understand the changes in electronic structure after excitation, and how this can be exploited to design better photo-activated drug molecules. We have on-going interdisciplinary collaborations with synthetic chemists, spectroscopists, and biologists in this field and our work has been published extensively (e.g., Nature Chem., 2019 (11), 1041; Chem. Eur. J., 2021 (27), 10711; Inorg. Chem., 2021 (60), 17450; Adv. Mater., 2023 (35), 2210363; Angew. Chem. Int. Ed., 2017 (56), 14898), and has recently been recognised with an RSC Horizon Prize.

There is some flexibility to the tailor the project beyond photomedicine to wider areas of applied photochemistry, as well as development work if student interests lie in this direction..

Supervisor: Prof. Martin Paterson

Revealing the Mystery of Scotch Whisky – Process Monitoring of Scotch Whisky Production

Revealing the Mystery of Scotch Whisky – Process Monitoring of Scotch Whisky Production (open to UK students only)

Historically, the production of Scotch has been characterized by tradition and permanence. The first mention of Distilled Spirit in Scotland dates from 1494, yet there remain questions over the fundamental processes that underpin Whisky manufacture. This project will expand current knowledge through the use of sophisticated analytical methods including solid and liquid state high resolution nuclear magnetic resonance (NMR) spectroscopy, gas-chromatography coupled with mass spectrometry (GC-MS), pyrolysis GC-MS, Thermogravimetric analysis (TGA) and infra-red (IR) spectroscopy. Novel flow methodologies will be investigated to determine if they can aid understanding in the Whisky and Fermentation space. Specifically, the application of NMR to process monitoring, as has been successfully demonstrated in winemaking, will be investigated.

The individual elements that together constitute the manufacturing journey, malting, mashing, fermentation, distillation, maturation and the disposal of waste will be subject to a battery of analytical methods that will aid understanding and identify potential for process optimization. A deeper understanding of the art of whisky-making will be of great interest to the distillers.

One marquee experiment already devised will utilize the full three-year duration of the studentship, coincidentally this period is also the minimum maturation time allowed for the creation of final spirit. In collaboration with our partners in the sector we will monitor, in real-time, the changes associated with the slow maturation of the liquor in the barrel, thereby delivering unique data on the chemical modification of the evolving spirit.

The study will feature the use of advanced analytical techniques to understand more about how whisky is made. The successful applicant will develop wide-ranging skills in NMR Spectroscopy, various chromatographic and mass spectroscopic methods among many others. Expertise will be built in complex mixture analysis, data analysis and statistics, along with surface chemistry and bioprocessing. The strong industrial-related element ensures connection to a ‘real-world’ challenge leading to impact and multiple opportunities for public engagement as well as the chance to network with major players in the sector.

This project is part of a wide-ranging programme of research in the peat and whisky space, in collaboration with the industry sector and promises impactful results of great relevance to Whisky production in Scotland.

Supervisors: Dr Dave Ellis, Dr Ruaraidh McIntosh

Probing the Dynamics of Atmospherically Relevant Gas-Liquid Surface Reactions using Velocity-Map Imaging

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

This PhD opportunity will be in the Molecular Scattering research group at Heriot-Watt University, Edinburgh.

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 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. The apparatus has been built and is in the process of being commissioned prior to starting an exciting programme of novel experiments.

In addition to practical lab skills there will also be the opportunity to participate in complementary computational studies using molecular dynamics simulations. These predictions of the liquid-surface structure are very valuable in the interpretation of experiments. They also allow the exploration of liquid systems which are not compatible with our current experimental methods. In particular, the organisation of surface-active molecular components on liquid water can be investigated, which is highly relevant to the properties of real-world aerosols. Target systems include families of fatty acids known to be common atmospheric pollutants, and mixtures with their secondary oxidation products formed during the ageing process.

Supervisors: Prof. Ken McKendrick, Dr SJ Greaves

Theoretical and Computational Chemistry of Photo-excited States

Theoretical and Computational Chemistry of Photo-excited States (Open to UK students only)

This studentship will involve simulation of electronically excited molecules undergoing various processes including quenching, reactive photochemistry, internal conversion, and intersystem crossing. Applications of this work are wide and varied including photo-induced medicine and organic optoelectronics.

We have ongoing work in collaboration with leading experimental groups in ultrafast photochemistry, molecular scattering, photobiology and synthesis. There is opportunity to collaborate over a range of projects.

We are involved in development of new electronic structure methods for multi-reference problems, i.e., when standard molecular orbital theory breaks down. The project can involve various strands of development including active space models in selected configuration interaction, non-linear selected expansions, and connections to molecular dynamics codes.

The PhD studentship can involve both fundamental work as well as cutting edge applications work. There is however some flexibility to the tailor the project to student interests.

Supervisor: Prof. Martin Paterson

How to apply

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