Vacancies

PhD Studentship on Computational Catalysis and Reaction Engineering

Accelerated Kinetic Monte-Carlo Method Development for Modelling Heterogeneous Catalysts (Ref: 1708784)

We are looking for a motivated and creative graduate student to work on a method development project on computational catalysis and reaction engineering. The main purpose of this project is to develop innovative mathematical approaches and algorithms to accelerate kinetic Monte-Carlo (KMC) simulations of reactions on catalytic surfaces. A challenge in KMC is that certain frequent events dominate the computational effort. Yet, after rapidly reaching quasi-equilibrium, their frequent execution is unnecessary, as they are anyway limited by slower events. Previous algorithms that scale-down kinetic constants can work well in stationary conditions, but fail when the system simulated exhibits sharp transients. To tackle this challenge, we will develop algorithms that will employ reliable error estimates, robust mathematical approaches and optimisation techniques, to improve simulation efficiency incurring a small quantifiable error in the observables of interest.

The studentship will start in Sep-2018 and is funded for 3.5 years. Stipend, as well as UK/EU fees are included. Applications will be reviewed on a continuous basis until the position is filled, with a closing on 30-Jun-2018.

Impact Studentship (PhD) on Computational Catalysis

First-principles Studies Towards Understanding Catalyst Poisoning (Ref: 1722022)

We are looking for a motivated and creative graduate student to work on computational catalysis. The project will elucidate the effect of carbon-based poisons for catalytic processes related to methane activation, focusing primarily on methane-steam reforming. This is a collaborative effort with Johnson Matthey, a British multinational speciality chemicals and sustainable technologies company, and aims at identifying next-generation metal alloy catalysts, resistant to deactivation via poisoning.

The studentship will start in Sep-2018 and is funded for 3.5 years. Stipend, as well as UK/EU fees are included. Applications will be reviewed on a continuous basis until the position is filled, with a closing on 30-Jun-2018.


Designed by M. S. 04-Apr-2013 | Updated 17-Apr-2018.