Room: Meeting ID: 923 8838 9926 | Passcode: 256657 Host: TH Department

Coupling the Time-Warp Algorithm with the Graph-Theoretical KMC Approach for Catalysis Simulations on Mega-Lattices and Beyond

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 timescales are still limited, and handling lattices containing millions of sites with “traditional” sequential KMC implementations becomes prohibitive due to large memory requirements and long simulation times. [more]
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