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

University College London - Department of Chemical Engineering

Start date: The successful candidate is expected to start in 1-Sep-18

Duties and Responsibilities

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.

The post is funded for 3.5 years and is available immediately.

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.

Key Requirements

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

Further Details

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 (

Job Description and Person Specification

Summary of Main Job Function

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.

Duties and Responsibilities

  1. Development of mathematical and computational methodologies.
  2. Algorithmic implementation into high-quality software.
  3. Authoring of reports, research publications, and conference abstracts; delivery of presentations at conferences and professional meetings.
  4. Contribution to teaching and supervision of undergraduate students.

Please note

The job description reflects the present requirements of the post, and as duties and responsibilities change / develop, the job description will be reviewed and be subject to amendment in consultation with the post holder. 

Person Specification

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

Knowledge – including Qualifications

Essential: Undergraduate degree in Chemical Engineering, Chemistry, Physics or related field.



  • Creativity and intellectual depth.
  • Excellent written and verbal communication skills.



  • Experience in optimisation and control.
  • Experience in coding in C or Fortran, as well as parallel environments (OpenMP, MPI).
  • Good understanding of chemical reaction engineering concepts (mainly reaction kinetics).

Personal Qualities


  • Commitment to high quality research.
  • Ability to work collaboratively and as part of a team.
  • Commitment to UCL's policy of equal opportunities and the ability to work harmoniously with colleagues and students from all cultures and backgrounds.
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