Abstract
This work presents a study on the transferability of simulation parameters and the effect of local composition in a model metal–organic framework (MOF). (FP)YEu MOF was selected as a case study of a model MOF for modeling adsorption of polar gases, such as H2S and H2O, and nonpolar gases, such as CH4, and C2H6, as it is a class of MOF that is relevant for sensor applications but that has not been widely researched. (FP)YEu has two different rare-earth metals, whose distribution is unknown. Results showed that taking interaction parameters from the literature and calculating charges using the Qeq method, the adsorption of nonpolar gases is overestimated, but the adsorption of polar gases is underestimated. Although this could suggest that some pores in the material studied experimentally are inaccessible, care must be taken when using molecular simulations as a predictive tool for different MOF families.
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