PhD Studentship in Accelerated Kinetic Monte-Carlo Method Development for Modelling Heterogeneous Catalysts University College London, Departments of Chemical Engineering

PhD Studentship: Accelerated Kinetic Monte-Carlo Method Development for Modelling Heterogeneous Catalysts

 

UCL Department / Division

Chemical Engineering


Location of position

London


Funders logo


Applicants are invited for a PhD Studentship position at the Multiscale Computational Catalysis & Materials Science lab of Dr Michail Stamatakis at the Department of Chemical Engineering.


Duration of Studentship

3.5 years


Stipend

£16,057 p.a.


Vacancy Information


The post is funded for 3.5 years and the successful candidate is expected to start on 1 September 2018. The aim of the work is to develop innovative methods and algorithms to accelerate kinetic Monte-Carlo (KMC) simulations of reactions on catalytic surfaces, specifically addressing the challenge of time-scale separation between elementary events. Within the project of the project is also the implementation of these algorithms in our KMC software application Zacros.


Studentship Description


The main purpose of this role is to develop innovative methods and algorithms to accelerate kinetic Monte-Carlo (KMC) simulations of reactions on catalytic surfaces. A challenge in KMC simulation 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. In this PhD Studentship we will develop innovative 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.


Person Specification


The person appointed will have the essential skills, abilities, personal attributes and experience listed. In your application, you should demonstrate how you meet the person specification, using examples.


Eligibility


An undergraduate degree in Chemical Engineering, Chemistry, Physics or related field, with some experience in computational science and coding is desirable. Specific experience on dynamic/kinetic Monte Carlo simulations, as well as optimization and control is an advantage.


A job description and person specification can be accessed at the bottom of this page.


Applications must be submitted online via the UCL PRiSM portal. Please note that due to the high number of applications received, applications received via email cannot be considered.

 

If you have any queries regarding the vacancy, please contact Dr Michail Stamatakis (m.stamatakis@ucl.ac.uk)


Contact name

Dr Michail Stamatakis


Contact details

m.stamatakis@ucl.ac.uk


UCL Taking Action for Equality


Closing Date

30 Jun 2018


Latest time for the submission of applications

23:59


Interview date

TBC


Studentship Start Date

1 September 2018


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