PhD Studentship on Computational Catalysis and Reaction Engineering

Accelerated Kinetic Monte-Carlo Method Development for Modelling Heterogeneous Catalysts

(Ref: 1708784)

Application deadline 30-Jun-2018

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


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