Available projects

Dual Catalytic C–H Alkylation: An automated approach to reaction discovery (co-funded by AstraZeneca)

Supervisors: Dr James Bull,  Prof Alan Spivey, Dr Becky Greenaway

This research will develop the palladium-catalysed alkylation of C–H bonds using alcohols as the alkylating reagent. C–H functionalisation promises significant advantages in the construction of complex molecules avoiding pre-functionalisation. To date, C–H alkylation is less developed than other C–H functionalisation processes, and commonly relies on toxic alkyl halides. Here, a dual catalytic system will be developed to employ alcohols as alkylating agents. This work will expand the currently limited scope of  C–H alkylation reactions, and avoid the requirement for activated alkyl halides. Reaction development (hit finding) and optimisation (DOE) will be performed with the aid of automation (Freeslate platforms in ROAR), to rapidly scope out the reaction space. Successful reactions will then be studied in detail for further insights. This project is co-funded by and in collaboration with AstraZeneca, and may include the possibility to undertake a placement.

Generation of nitrous oxide (N2O) via thermal decomposition of ammonium nitrate in a flow reactor (funded by BASF)

Supervisors: Prof Klaus Hellgardt, Prof Mimi Hii (Christian Holtze, BASF).

Click here to read BASF Project Objectives

Goal: Discover and develop the generation of N2O in a liquid phase, based upon the thermal decomposition of ammonium nitrate in an inherently safe flow reactor system.

Description: Nitrous oxide (N2O, ‘laughing gas’) is a widely used selective oxidant of hydrocarbons in a liquid phase (e.g. Cyclohexene to Cyclohexanone). The generation of nitrous oxide by thermal decomposition of ammonium nitrate is a well-known process. Due to safety concerns, the reaction is currently carried out under ambient pressure, thus generating gaseous N2O. The nitrous oxide must be compressed and cooled before storage can take place, prior to use. In this project, the decomposition of ammonium nitrate will be carried out under high pressure (e.g. 100 bar), which can be performed safely using a flow-reactor to control the hazards of thermal runaway, thus enabling ‘on-demand’ generation of N2O for immediate use.

 Tasks and deliverables:

  • Design of a small, and highly flexible, supply option for nitrous oxide in a liquid phase. As part of this:-
    • Design an intrinsic safe decomposition step
    • Determine if chloride can be used as catalyst for the decomposition reaction
    • Integrate the preheater, reaction zone and final cooling into one flow reactor suite.
  • Demonstrate that the pressurized liquid nitrous oxide stream can be directly fed into exemplar oxidation steps (no N2O storage required).
  • Demonstrate the lower investment cost requirement due to avoidance of N2O compressor

Project context and opportunities: The project is a Chemical Engineering project with substantial chemistry components. It is very well suited to candidates seeking to work across disciplines at the Chemical Engineering – Chemistry interface. This project forms part of a wider suite of activities that BASF is supporting within the CDT (Click here to read BASF Project Objectives).  The successful candidate will be able to interact with, and leverage the benefits of, this wider activity. There will be opportunities for placement(s) (total of up to one year duration) within the BASF organisation during the studentship period.

Rational Design and Scale-up of Photoreactors (funded by BASF)

Supervisors: Prof Klaus Hellgardt, Prof Mimi Hii (Christian Holtze, BASF).

Click here to read BASF Project Objectives

Photochemical activation of chemical reactions promises complementary synthetic pathways to thermally activated processes, which can be much more energy-efficient, and sustainable. Moreover, they can be more atom economic and reduce the required number of synthetic steps (step economy). With respect to chemistry, in many cases they offer superior selectivity over thermally activated processes.

Nevertheless, and despite the fact that there has been research on photochemistry for one more than 150 years, few photochemical processes are used on an industrial scale. The most important reason is the cost associated with inefficient light-sources and relatively high prices of electrical energy compared to thermally activated processing alternatives. As a consequence, photochemical reactor technology has been neglected. Currently most industrial processes are operated in sub-optimal reactors, where space-time-yields are compromised by the fact that the illuminated volume is small compared to the reactor volume.

We believe that the key paradigms that have led to this situation are changing

  • with the advent of efficient LED-light sources
  • the need for changing from fossil fuels to green electricity
  • and the advances in flow chemistry, which promises a seamless R&D workflow starting at a small lab-scale with relatively predictable scaling criteria.

Therefore, we face the need for catching up with the development and engineering of bespoke equipment for carrying out photochemistry on an industrial scale. This research project will tackle the key challenges by elucidating the fundamental concepts for target-oriented photoreactor design. To this end we will use

  • Cutting-edge modelling of photoreactors with respect to spatially resolved photon intensity, fluid dynamics, and chemical reactions
  • Experimental validation using advanced methods of characterization including stopped flow and periodic operation
  • Design of experiments and automated testing

Building on the modelling capabilities and the developed understanding, the project will aim at the following aspects in its second phase:

  • Rational design of a scalable reactor concept
  • Construction of a lab-scale reactor
  • Testing, validation, and parameter optimization in the reactor
  • Benchmarking against commercially available reactor solutions

Project context and opportunities: 

The project is a Chemical Engineering project with substantial Modelling and Data components. It is very well suited to candidates seeking to work across disciplines at the Chemistry - Chemical Engineering – Data interface. This project forms part of a wider suite of activities that BASF is supporting within the CDT.  Click here to read BASF Project Objectives. The successful candidate will be able to interact with, and leverage the benefits of, this wider activity. There will be opportunities for placement(s) (total of up to one year duration) within the BASF organisation during the studentship period.