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(a) Pores occupied by each Au3 nanocluster in an LTA zeolite from a 4 ns MD simulation conducted at 700 K. The system comprises 9228 atoms (128 zeolite pores) of which 12 are Au atoms, which corresponds to a near experimental catalyst weight of 1.26 wt %. (b) A plot showing the wall time required on a single NVIDIA RTX A4000 GPU to run a 10 ns MD simulation of different system sizes in terms of the number of atoms.
