Optimizing CO2 Mineralization: From Particle Aggregation to Growth and Tailored Properties

CO₂ mineralisation via aqueous carbonate formation can reuse captured CO₂ to manufacture stable carbonates with a net negative carbon footprint, potentially mitigating or even replacing conventional infrastructure materials. Magnesium carbonate (MgCO₃) is of particular interest due to its importance in industrial applications, but its slow growth rates under ambient conditions pose a challenge. This project, funded by the Leverhulme Trust, will use a computational-experimental approach to resolve the nano- to mesoscopic phenomena controlling the CO₂-to-MgCO₃ conversion. To achieve this, the successful applicant will develop multiscale computational approaches to resolve the molecular- to meso-scale processes involved in mineral growth and to conduct experiments informed from these areas, including: (i) molecular dynamics to investigate Mg-dehydration and MgCO₃ aggregation at the mineral-liquid interfaces – with matching aggregation experiments; (ii) macroscopic geochemical models fitted on molecular dynamics simulations to predict surface reactivity and growth rates – with matching empirical particle-growth determinations; (iii) density functional theory calculations to determine the effect of hydration on structural and mechanical properties – with matching neutron-scattering measurements (SANS, QENS, NCS); (iv) machine learning models for approximating the simulation results and providing predictions for particle growth. The student will closely interact with an experimental postdoctoral researcher that will also be employed through the Leverhulme Trust funding.

Training & Development: The PhD student on the project will work in the Physical Chemistry Lab housed in the Department of Chemistry. The student will have access to outstanding institutional and national supercomputing facilities. The student will have unprecedented opportunities to follow postgraduate courses in materials & molecular modelling organised by the Thomas Young Centre for the theory and simulation of materials. The PhD student will become part of Queen Mary’s Doctoral College, which provides training and development opportunities, advice on funding, and financial research support. Our students also have access to a Researcher Development Programme designed to help recognise and develop the skills and attributes needed to manage research and prepare and plan for the next stage of their careers.

Research environment: The School of Physical and Chemical Sciences (SPCS) at Queen Mary University is one of the UK’s elite research centres, according to the 2021 Research Excellence Framework.

Dr. Gregory Chass and Dr. Devis Di Tommaso lead active research groups in SPCS. Both are members of the Queen Mary’s Materials Research Institute, which connects a diverse range of academics with a shared interest in materials research. Dr. Di Tommaso is also Co-Director of the Thomas Young Centre for the Theory and Simulation of Simulation. A focus of their research is the development of methods for CO₂ utilization, tailored for industrial applications. These projects are conducted in collaborations with industries, governmental organizations (National Physics Laboratory, Rutherford Appleton Laboratory), and other academic institutions in the UK (UCL, East Anglia), Europe (Rome, Granada, Grenoble, Oviedo, Trieste, Utrecht), and Asia (Huazhong, Tohoku, Seoul).

Supervisor Contact Details:

For informal enquiries about this position, please contact Greg Chass and Devis Di Tommaso

E-mail: g.chass@qmul.ac.uk, d.ditommaso@qmul.ac.uk

Application Method:

To apply for this studentship and for entry on to the PhD programme (Full Time) please follow the instructions detailed on the following webpage:

https://www.qmul.ac.uk/postgraduate/research/subjects/chemistry.html

Further Guidance: http://www.qmul.ac.uk/postgraduate/research/

Deadline for applications: accepting applications on a rolling basis