The introduction of silanol-terminated surfaces and of microporous/mesoporous networks leads to interesting adsorption and transport behavior for zeolite nanosheets and hierachical zeolites that can differ markedly from large defect-free, all-silica zeolite crystals. This talk will present Monte Carlo and molecular dynamics simulations that elucidate adsorption and/or transport of argon, nitrogen, alkanes, arenes, alkanols, and water in zeolite nanosheets and hierarchical zeolites.

Predictive modeling of adsorption and diffusion for zeolite nanosheets and hierarchical zeolites

254th National Meeting (2017)

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