Large-scale computational screening of zeolites for ethane/ethene separation
Journal
Langmuir
Journal Volume
28
Journal Issue
32
Pages
11914-11919
Date Issued
2012
Author(s)
Abstract
Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation 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 (IAST) 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. ? 2012 American Chemical Society.
Subjects
Candidate materials
Grand canonical Monte Carlo simulation
Graphics processing units
Ideal adsorbed solution theory
Mixture isotherms
Molecular simulations
Optimal structures
Preferential adsorption
Pure components
Separation materials
Working capacity
Zeolite structure
Adsorption
Computer graphics
Ethane
Ethylene
Program processors
Structural optimization
Separation
Type
journal article