Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Journal Article · Tue Aug 14 00:00:00 EDT 2012 · Langmuir

DOI:https://doi.org/10.1021/la302230z· OSTI ID:1211190

Kim, J; Lin, LC; Martin, RL; Swisher, JA; Haranczyk, M; Smit, B

Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for seperation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (LAST) to obtain the mixture isotherms, which were used to evaluate the performance of each zeolite structure based on its working capacity and selectivity. In our analysis, we have determined that specific arrangements of zeolite framework atoms create sites for the preferential adsorption of ethane over ethene. The majority of optimum separation materials can be identified by utilizing this knowledge and screening structures for the presence of this feature will enable the efficient selection of promising candidate materials for ethane/ethene separation prior to performing molecular simulations.

• Sponsoring Organization: USDOE Advanced Research Projects Agency - Energy (ARPA-E)
• OSTI ID: 1211190
• Journal Information: Langmuir, Vol. 28, Issue 32; ISSN 0743-7463
• Country of Publication: United States
• Language: English