Abstract
Understanding the behaviour of fluids in confinement is essential to predict adsorption selectivity and develop adsorbents that can address challenging separations, such as ethane/ethylene mixtures. In this work we show that adsorption selectivity for an ethane/ethylene mixture can be predicted from direct numerical integration of the solid-fluid interaction potential because fluid-fluid interactions are negligible when compared to solid-fluid interactions, and adsorption sites are indistinguishable in pure component and mixture simulations. We present a comprehensive analysis of the density and orientation distributions in the pores as a function of pore size and pressure, providing tools that can be used for the design of 2D materials for the selective adsorption of gases.
Original language | English |
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Pages (from-to) | 636-644 |
Number of pages | 9 |
Journal | Molecular Systems Design and Engineering |
Volume | 3 |
Issue number | 4 |
DOIs | |
Publication status | Published - Aug 2018 |
Externally published | Yes |
ASJC Scopus subject areas
- Chemistry (miscellaneous)
- Chemical Engineering (miscellaneous)
- Biomedical Engineering
- Energy Engineering and Power Technology
- Process Chemistry and Technology
- Industrial and Manufacturing Engineering
- Materials Chemistry