3-Year PhD Studentship in Molecular Simulation-Guided Engineering of Protein-Semiconductor Interfaces for Semiartificial Photosynthesis

Supervisors: Prof. Jochen Blumberger (UCL), Dr. Michael Sullivan (A*STAR Institute of High Performance Computing, Singapore)

Start date: 23 September 2024

Location: London (1.5 years), Singapore (2 years)

Subject areas: Molecular simulation, Neural network potentials, Electron Transfer, Oxide materials, Dyes, (Time-dependent) Density functional theory

The Studentship

This position is fully funded by the UCL-A*STAR Collaborative Programme via the Centre for Doctoral Training in Molecular Modelling and Materials Science (M3S CDT) at UCL. The student will be registered for a PhD at UCL where he/she will spend year 1 followed by second and third years of the PhD at the Materials Science and Chemistry Department at the A*STAR Institute of High Performance Computing in Singapore, then return to UCL for the final six months to write up the thesis.

The project

The sustainable production of net-zero fuels is one of the most pressing issues of our generation. Artificial photosynthesis, the reduction of CO₂ to fuel molecules using the energy of the sun and synthetic catalysts remains a formidable challenge due to sluggish oxidation kinetics and mismatch of time scales between the lifetime of photo-excited states and the chemical reactions.

In this project, we explore a novel route to address these challenges, semiartificial photosynthesis. The aim of this PhD project is to develop and apply molecular modelling approaches that guide the design of functional interfaces between redox proteins and dye-sensitised inorganic semiconductor (SC) nanoparticles, Protein-Dye|SC. This involves the development of machine learning/neural network potentials for molecular dynamics simulation of the dye molecule chemisorbed on the SC, computation of the rates for electron tunnelling across the Protein-Dye|SC interface and computer-guided engineering of Protein-Dye|SC assemblies with increased lifetime of the fuel-forming charge-separated state well beyond the millisecond time scale.

The project is embedded in a multidisciplinary collaboration with experimental teams at University of East Anglia and the University of Cambridge who will assemble the computationally designed interfaces to semiartificial photosynthesis modules.  

The candidate

The applicants should have, or be expecting to achieve, a first or upper second-class integrated masters degree (MSci, MChem, etc.) or 2:1 minimum BSc plus stand-alone Masters degree with at least a Merit in Physics, Materials Science, Chemistry or related disciplines. The successful applicant will demonstrate good knowledge in quantum mechanics and statistical mechanics, interest in writing computer code (e.g. python or fortran) and the ability to think analytically and creatively. Some experience with molecular simulation and/or density functional theory calculations is a plus but not required. Previous research experience in contributing to a collaborative interdisciplinary research environment is highly desirable but not necessary as training will be provided.

Interested candidates should initially contact the UCL-based supervisor Prof. Jochen Blumberger by sending an email to j.blumberger@ucl.ac.uk, with a CV, degree transcript and a motivation letter expressing interest in the project attached to the email.

 Applications are welcome from UK nationals, EU nationals with settled/pre-settled status and those with indefinite leave to remain or enter.

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