Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks

• Published in: Philosophical transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences Vol. 381; no. 2250; p. 20220235
• Main Authors: Savva, Giannis D, Benson, Raz L, Christidi, Ilektra-Athanasia, Stamatakis, Michail
• Format: Journal Article
• Language: English
• Published: England The Royal Society 10.07.2023
• Subjects: catalysis; distributed simulation; materials science; time-warp algorithm; lattice; kinetic Monte Carlo

Kinetic Monte Carlo (KMC) simulations have been instrumental in multiscale catalysis studies, enabling the elucidation of the complex dynamics of heterogeneous catalysts and the prediction of macroscopic performance metrics, such as activity and selectivity. However, the accessible length- and time-...