화학공학소재연구정보센터
Industrial & Engineering Chemistry Research, Vol.45, No.16, 5449-5454, 2006
Toward a database of hypothetical zeolite structures
We present a computational method to identify zeolite-like frameworks by sampling a zeolite figure of merit. Monte Carlo methods, including simulated annealing, are used to perform the sampling. We discuss construction of a database of hypothetical zeolite frameworks with this approach and discuss how the database may be used to search for new zeolite structures with specific material properties of interest.