Virtual Time and Graph-Theory for Stepping up Catalytic Materials Simulations

2 September 2021

Dr Stamatakis and co-workers have developed approaches that harness the power of supercomputers in the simulation of catalytic materials at unprecedented scales, enabling research towards greener, more efficient and more economical processes in the Chemical Industry.

Molecular simulations can provide unique insight and accelerate the development of novel materials for diverse applications in chemical technologies, including heterogeneous catalysis. Such simulations have offered fundamental understanding that has aided the development of novel, superior catalyst formulations. Yet, under certain conditions these materials exhibit complex behaviour that can no longer be understood at the molecular scale, requiring simulations at the meso- or macro-scales. For instance, the catalytic oxidation of carbon monoxide (CO) on platinum surfaces, relevant in emissions control technologies, has been shown to exhibit spiral patterns with wavelengths on the order of micro-metres.

In studying such “large” systems, molecular simulation is too expensive and slow. To address this issue, Dr Stamatakis’s group, in collaboration with the Research Software Development Group of the UCL Centre for Advanced Research Computing, have developed a kinetic Monte Carlo (KMC) software that enables the distributed simulation of meso-scale catalytic systems, using hundreds or thousands of computing processors. The approach is based on decomposing the large domain and assigning each subdomain to a processor. However, a major challenge is that the simulation of boundary events leads to conflicts that need to be properly resolved to get the correct results. To overcome this challenge, the Time-Warp algorithm was implemented for the first time in Zacros, Dr Stamatakis’s graph-theoretical KMC software which is made available by UCL Business, the commercialisation company for UCL, via online licensing platform XIP. This work opens up exciting new frontiers in the simulation of catalytic materials. It generates opportunities for closer-than-ever comparisons of theory with experiment, which, in addition to fundamental understanding, will yield novel insight for the design of catalysts at the mesoscale, towards more sustainable chemical processes and technologies.

Nicholas Yiu, Associate Business Manager, UCL Business: “The new developments in simulating catalytic materials are hugely impactful across many different applications. We are excited to support Zacros from its early stages, and look forward to getting this into as many hands as possible through our licensing platform XIP.”

Further information: 

Computer Physics Communications paper: Coupling the Time-Warp algorithm with the Graph-Theoretical Kinetic Monte Carlo framework for distributed simulations of heterogeneous catalysts

Express licensing for software and materials developed at UCL: XIP


Zacros on XIP

UCL Department of Chemical Engineering


Image credit: Dr Michail Stamatakis