ARCHER Webinar: Enabling distributed kinetic Monte Carlo simulations
Enabling distributed kinetic Monte Carlo simulations for catalysis and materials science
Michail Stamatakis, UCL
Heterogeneously catalysed reactions constitute more than 70% of all chemical synthesis processes, supporting the UK chemical industry with a turnover of ~£50 billion. Developing such processes, however, is non-trivial and currently relies largely upon trial-and-error experimentation as well as empirical models of catalytic reaction kinetics. On the other hand, a molecular-level understanding of the physical and chemical events giving rise to catalysis, such as adsorption/desorption, surface diffusion and reaction, can yield truly predictive models, making it possible to design catalytic materials and reactors from first-principles. Such fundamental understanding can be achieved by means of kinetic Monte Carlo (KMC) simulations, which can predict performance metrics, such as activity, selectivity, yield and stability of the catalyst. However, KMC algorithms are inherently serial and therefore difficult to parallelise. Thus, it is challenging to simulate systems which are subject to or exhibit spatial variations at long scales.
To tackle this challenge, in the context of a recent eCSE project we have implemented the "Time Warp" algorithm in our software Zacros (http://zacros.org), a general-purpose Fortran-based KMC code for catalysis and materials science. In this webinar we will discuss the key idea behind the code and provide some details on the implementation, both at the algorithmic level as well as the technicalities of programming it in Fortran. We will further present benchmarks and discuss ideas for enhancing the performance of the code.