This invention relates to a method, apparatus, and medium for simulating the placement of acidic sites in molecular sieves. The method includes: S1, generating all-silica
molecular sieve nanoparticles; S2, randomly inserting a template molecule into a void, selecting the nearest
silicon atom for isomorphic substitution of aluminum atoms, as the initial guessed structure; S3, obtaining the relaxed structure of the adsorbed state based on
machine learning potential, and calculating the
chemical potential change; S4, deciding whether to accept the current structure according to the Metropolis criterion; S5, if the cumulative number of consecutive rejections reaches a set threshold, ending the
simulation and proceeding to S6; S6, after determining the aluminum placement, randomly removing a template molecule, randomly adding
hydrogen to any
bridging oxygen connected to the nearest aluminum framework, obtaining the relaxed structure and changing the position of the
hydrogen, determining the placement of acidic sites based on the lowest energy, and repeating this process until all acidic sites are placed; S7, calculating and outputting
physical property parameters. Compared with the prior art, this invention has the advantages of short
processing time, high accuracy, and strong
interpretability.