Modelling and Theory of (hemi-)cellulose structure, polaron dynamics and reactivity

Applications are invited to join the Stephenson Institute for Renewable Energy, Department of Chemistry, University of Liverpool, UK for a fully-funded 42 month PhD project on computational exploration of photocatalytic strategies towards activation and depolymerisation of biomass. 

Lignocellulosic biomass is recognised as the only available renewable carbon-source for the chemical and manufacturing industry. However, the depolymerisation of waste biomass presents many unsolved challenges, and food-crops (e.g. corn, soya) have traditionally been used in biorefineries due to much easier processing. New breakthroughs in the selective depolymerisation of lignocellulosic biomass are required to generate an industrially viable transition from food to non-food crops within the emerging Bioeconomy. 

Optimisation of emerging photocatalytic routes to biomass activation rests on atomic-scale understanding of the links between the biopolymers local structure, interactions with the catalysts and the ensuing reactivity, which is what we propose to investigate in this studentship by interplay between polarisable force field atomistic modelling and linear-scaling (van der Waals corrected) constrained Density Functional Theory simulation. Throughout the project, the generated models and predictions will complement ongoing experimental work at the Stephenson Institute for Renewable Energy and University of Liverpool Microbiorefinery (Lopez-Sanchez group). 

Imaginative and highly motivated candidates from the UK/EU are encouraged to apply. A degree (First or Upper Second) in chemistry, physics, materials science or related subjects is required. Previous experience with force-field or Density Functional Theory atomistic modelling would be an advantage. 

The position is available from 1st October 2015. The initial studentship stipend is £14,057 per year.

For informal enquiries about this position please contact Dr. Gilberto Teobaldi ([email protected])

To apply please send an application cover letter, a copy of your curriculum vitae and contact details of two selected referees to Dr. Gilberto Teobaldi ([email protected])

The closing date for receipt of applications is 1st July 2015. Please submit your application as soon as possible. Applicants will be considered until the position is filled.