Adsorptive Separation of Ethane and Ethylene Using All-Silica Zeolites

Ethane and ethylene form a significant portion of the global sales of the petrochemical industry. Their separation is very challenging because these two compounds have very similar sizes, shapes, and self-interaction strengths. Industrially, the mixture is separated using cryogenic distillation, but separation factors range only from 1.2 to 2.3. Small separation factors necessitate very accurate molecular models in order to be able to computationally study potential separation processes. In this work, we develop improved force fields for these C2 species and use them to screen adsorption performance in all-silica zeolites.