Molecular simulations of adsorption and separation of ethylene/ethane and propylene/propane mixtures on Ni<sub>2</sub>(dobdc) and Ni<sub>2</sub>(m-dobdc) metal-organic frameworks

2017-10-16T04:07:35Z (GMT) by Mohammad Gholami Saeid Yeganegi
<p>Porous solid adsorbents have received considerable attention as a promising alternative to the traditional cryogenic distillation for separating olefin/paraffin mixtures. In this work, we studied pure components as well as ethylene/ethane and propylene/propane binary mixtures uptakes and selectivities at 318 K and 1 bar into metal-organic frameworks Ni<sub>2</sub>(dobdc) and Ni<sub>2</sub>(m-dobdc) using GCMC simulations. We used DFT method to modify the potential model of carbon–carbon double bond in unsaturated hydrocarbons. GCMC results show that ethylene and ethane uptakes on Ni<sub>2</sub>(m-dobdc) are higher than that of Ni<sub>2</sub>(dobdc) but propylene and propane uptakes are equal in Ni<sub>2</sub>(m-dobdc) and Ni<sub>2</sub>(dobdc). Also, Ni<sub>2</sub>(m-dobdc) has higher selectivity than Ni<sub>2</sub>(dobdc) for separation of ethylene/ethane and propylene/propane mixtures.</p>