Towards a better understanding of the catalytic decomposition of methane to form carbon nanotubes

Department of Chemical Engineering and Biotechnology

University of Cambridge, Trinity Ln, Cambridge, UK


  • Posted on: 12th Nov 2021
  • Funding amount: Funding Available
  • Funding for: EU Students, International Students, UK Students
  • REF: NQ28943
  • Closes: 02nd December 2021
  • Hours: Full Time

Applications are invited for a 4 year PhD studentship starting in October 2022 as part of the EPSRC Centre for Doctoral Training in Aerosol Science: We are looking for an outstanding student to join the Computational Modelling Group ( led by Prof. Markus Kraft at the University of Cambridge.

Carbon nanotubes (CNTs) are extensively employed as environmentally beneficial replacements for high CO2 materials such as carbon fibre, steel and aluminium. Among the available synthesis techniques, floating catalyst chemical vapor deposition (FC-CVD), in which hydrocarbons react at a nanocatalyst particle surface, offers fine control over the CNTs and benefits from simplicity and scalability. The process provides a route to manufacture replacements for high-carbon products with hydrogen as a by-product, providing an important component of a possible future clean energy mix. However, a comprehensive understanding of the process is still largely missing.

In this project, the candidate will use reactive molecular dynamics to study the dynamics and fundamental growth kinetics of CNTs. The reactive molecular dynamics models will be integrated with a dynamic knowledge graph that aims to build a living and interoperable repository of chemical data and models, enabling the automation to many aspects of the investigation. The resulting modelling capability will be used to investigate the performance of the FC-CVD process, including the catalyst particle size, the operating temperature and the interaction between metals and the carbon network. Finally, the fluid dynamics of an FC-CVD reactor will be simulated, allowing the description of the particle and carbon dynamics developed using the atomistic simulations to be incorporated into existing macro-scale models of FC-CVD processes. The fluid dynamic model will be incorporated into the dynamic knowledge graph and the system used to optimize the performance of the FC-CVD reactor, with the primary aim of increasing the yield of single-reactor systems.

The project would suit students with a passion for programming and modelling, and with a working knowledge of chemistry. The successful candidate must have (or expect to obtain) a 1st or strong 2:1 degree (or equivalent) in physics, chemistry, engineering, chemical engineering or a related subject with four years of study at university level. The successful candidate will have a strong interest in computational modelling. They should demonstrate strong initiative and a desire to learn and ability to innovate, as well as excellent oral and written communication skills, good team working skills, and a strong critical thinking capability.

About the Centre for Doctoral training in Aerosol Science

An aerosol is any collection of particles dispersed in a gas. Aerosol science is crucial to disciplines ranging from transmission of disease, drug delivery, climate change, energy, novel materials, and consumer and agricultural products.

The CDT brings together a multi-disciplinary team of 80 post-graduate students and academics from 7 UK universities spanning the physical, environmental and health sciences, and engineering to tackle global challenges.

During your PhD, you will research in diverse multidisciplinary teams, understand the core physical science of aerosols, and collaborate with industrial and public sector partners, equipping you to undertake ground-breaking research. During the first 7 months, you will join the CDT cohort at the University of Bristol. Core training in aerosol science, research methods, professionalism and translation will be delivered by Team Based Learning. You will undertake a short research project at your home or partner institution before starting your research. You will gain experience in a placement with an industrial/public sector partner in Year 2 or 3.

Candidates are invited to submit their application via the University of Cambridge Applicant Portal website, with Prof Markus Kraft identified as the potential supervisor, by December 2, 2021. Candidates must apply for all sources of funding offered via the University of Cambridge Applicant Portal.

The candidates must additionally apply to the Aerosol Science CDT. See

Successful candidates who meet the funding criteria will receive a partial studentship towards tuition fees, research and training support grant, plus a stipend to cover living expenses, paid at the standard UKRI rate. In order to meet the funding criteria, the candidate must also secure a scholarship to cover the remaining costs.

Due to the funding regulations, we are only able to accept applications for this studentship from those who qualify for Home Fee Status: Those who do not satisfy these criteria are ineligible for this studentship, but still apply to the group and to other funding sources (details at the group website above).Informal enquiries can be made to Prof Markus Kraft (

Please quote reference NQ28943 on your application and in any correspondence about this vacancy.

The University actively supports equality, diversity and inclusion and encourages applications from all sections of society.

The University has a responsibility to ensure that all employees are eligible to live and work in the UK.

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